ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene

C47H67N7O4S2 — CID 143028492

IUPACethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene
SMILESCC.Cc1ccc(/C(=N/S(C)(=O)=O)N2CCCC2)cc1.Cc1ccc(C)cc1.Cc1ccc(N2CCCN=C2NS(C)(=O)=O)cc1.[H]/N=C(/c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C13H18N2O2S.C12H17N3O2S.C12H16N2.C8H10.C2H6/c1-11-5-7-12(8-6-11)13(14-18(2,16)17)15-9-3-4-10-15;1-10-4-6-11(7-5-10)15-9-3-8-13-12(15)14-18(2,16)17;1-10-4-6-11(7-5-10)12(13)14-8-2-3-9-14;1-7-3-5-8(2)6-4-7;1-2/h5-8H,3-4,9-10H2,1-2H3;4-7H,3,8-9H2,1-2H3,(H,13,14);4-7,13H,2-3,8-9H2,1H3;3-6H,1-2H3;1-2H3/b14-13-;;13-12-;;
InChIKeyLRMPQWPZIRPWNU-QKMWOUPSSA-N
MW858.23 g/mol
LogP8.65
Rot. Bonds5

About ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene

ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene (PubChem CID 143028492) has the molecular formula C47H67N7O4S2 and a molecular weight of 858.23 g/mol. Its IUPAC name is ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene.

Molecular Properties

Compound Nameethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene
PubChem CID143028492
Molecular FormulaC47H67N7O4S2
Molecular Weight858.23 g/mol
Exact Mass857.47
IUPAC Nameethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene
SMILESCC.Cc1ccc(/C(=N/S(C)(=O)=O)N2CCCC2)cc1.Cc1ccc(C)cc1.Cc1ccc(N2CCCN=C2NS(C)(=O)=O)cc1.[H]/N=C(/c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C13H18N2O2S.C12H17N3O2S.C12H16N2.C8H10.C2H6/c1-11-5-7-12(8-6-11)13(14-18(2,16)17)15-9-3-4-10-15;1-10-4-6-11(7-5-10)15-9-3-8-13-12(15)14-18(2,16)17;1-10-4-6-11(7-5-10)12(13)14-8-2-3-9-14;1-7-3-5-8(2)6-4-7;1-2/h5-8H,3-4,9-10H2,1-2H3;4-7H,3,8-9H2,1-2H3,(H,13,14);4-7,13H,2-3,8-9H2,1H3;3-6H,1-2H3;1-2H3/b14-13-;;13-12-;;
InChIKeyLRMPQWPZIRPWNU-QKMWOUPSSA-N
XLogP8.65
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.23
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene with MolForge

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Related Compounds

3-(4-methylphenyl)-5-(piperidine-1-carboximidoyl)imidazol-4-amine
CID 23731008
(4-methylphenyl)-(4-methylpiperazin-1-yl)methanimine
CID 63179139
(7aR)-2-[4-[2-(methanesulfonamido)-5,6-dihydro-4H-pyrimidin-1-yl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 173179640
N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91037315
2-methyl-1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidine
CID 58717201
N-methyl-1-(4-methylphenyl)-1-piperidin-1-ylmethanimine
CID 3049227
(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 173179657
5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 11752034
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
(4-butylpiperazin-1-yl)-(4-methylphenyl)methanimine
CID 91316469
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447851

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene?
The IUPAC name of ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene (CID 143028492) is ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene.
What is the SMILES notation for ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene?
The canonical SMILES for ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene is CC.Cc1ccc(/C(=N/S(C)(=O)=O)N2CCCC2)cc1.Cc1ccc(C)cc1.Cc1ccc(N2CCCN=C2NS(C)(=O)=O)cc1.[H]/N=C(/c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene?
The InChIKey is LRMPQWPZIRPWNU-QKMWOUPSSA-N. The full InChI is InChI=1S/C13H18N2O2S.C12H17N3O2S.C12H16N2.C8H10.C2H6/c1-11-5-7-12(8-6-11)13(14-18(2,16)17)15-9-3-4-10-15;1-10-4-6-11(7-5-10)15-9-3-8-13-12(15)14-18(2,16)17;1-10-4-6-11(7-5-10)12(13)14-8-2-3-9-14;1-7-3-5-8(2)6-4-7;1-2/h5-8H,3-4,9-10H2,1-2H3;4-7H,3,8-9H2,1-2H3,(H,13,14);4-7,13H,2-3,8-9H2,1H3;3-6H,1-2H3;1-2H3/b14-13-;;13-12-;;.
What are the key properties of ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene?
ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene has a molecular weight of 858.23 g/mol, XLogP of 8.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide;(4-methylphenyl)-pyrrolidin-1-ylmethanimine;(NZ)-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]methanesulfonamide;1,4-xylene is sourced from PubChem (CID 143028492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).