N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide

C27H35N3O6S3 — CID 11767132

IUPACN,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCN(CCN(C)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H35N3O6S3/c1-22-6-12-25(13-7-22)37(31,32)28(4)18-20-30(39(35,36)27-16-10-24(3)11-17-27)21-19-29(5)38(33,34)26-14-8-23(2)9-15-26/h6-17H,18-21H2,1-5H3
InChIKeyLGWKKMPFIUPSJC-UHFFFAOYSA-N
MW593.79 g/mol
LogP3.24
Rot. Bonds12

About N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide

N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide (PubChem CID 11767132) has the molecular formula C27H35N3O6S3 and a molecular weight of 593.79 g/mol. Its IUPAC name is N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
PubChem CID11767132
Molecular FormulaC27H35N3O6S3
Molecular Weight593.79 g/mol
Exact Mass593.17
IUPAC NameN,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCN(CCN(C)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H35N3O6S3/c1-22-6-12-25(13-7-22)37(31,32)28(4)18-20-30(39(35,36)27-16-10-24(3)11-17-27)21-19-29(5)38(33,34)26-14-8-23(2)9-15-26/h6-17H,18-21H2,1-5H3
InChIKeyLGWKKMPFIUPSJC-UHFFFAOYSA-N
XLogP3.24
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
2-[2-fluorosulfonylethyl-(4-methylphenyl)sulfonylamino]ethanesulfonyl fluoride
CID 2829825
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide
CID 163689251

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide (CID 11767132) is N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCN(CCN(C)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is LGWKKMPFIUPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S3/c1-22-6-12-25(13-7-22)37(31,32)28(4)18-20-30(39(35,36)27-16-10-24(3)11-17-27)21-19-29(5)38(33,34)26-14-8-23(2)9-15-26/h6-17H,18-21H2,1-5H3.
What are the key properties of N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide?
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 593.79 g/mol, XLogP of 3.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 11767132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).