N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide

C18H27N3O3S — CID 42817570

IUPACN-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide
SMILESCN(C)c1ccc(NC(=O)C2CC2)cc1CN(CC1CC1)S(C)(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-20(2)17-9-8-16(19-18(22)14-6-7-14)10-15(17)12-21(25(3,23)24)11-13-4-5-13/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,19,22)
InChIKeyPUMWYSITQJLWFY-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.27
Rot. Bonds8

About N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide

N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide (PubChem CID 42817570) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide
PubChem CID42817570
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide
SMILESCN(C)c1ccc(NC(=O)C2CC2)cc1CN(CC1CC1)S(C)(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-20(2)17-9-8-16(19-18(22)14-6-7-14)10-15(17)12-21(25(3,23)24)11-13-4-5-13/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,19,22)
InChIKeyPUMWYSITQJLWFY-UHFFFAOYSA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837
N-[3-[[cyclohexyl(propanoyl)amino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42816939
4-(aminomethyl)-N-[3-(dimethylamino)-4-methylphenyl]cyclohexane-1-carboxamide
CID 104963718
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42816862
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
N-[3-chloro-4-(dimethylamino)phenyl]piperidine-4-carboxamide
CID 54862779

Frequently Asked Questions

What is the IUPAC name of N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide (CID 42817570) is N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide is CN(C)c1ccc(NC(=O)C2CC2)cc1CN(CC1CC1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide?
The InChIKey is PUMWYSITQJLWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-20(2)17-9-8-16(19-18(22)14-6-7-14)10-15(17)12-21(25(3,23)24)11-13-4-5-13/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,19,22).
What are the key properties of N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide?
N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide has a molecular weight of 365.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 42817570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).