3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide

C17H27N3O4S — CID 95717717

IUPAC3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@](O)(CN(C)C)CC2)c1
InChIInChI=1S/C17H27N3O4S/c1-18-16(21)14-6-4-7-15(12-14)25(23,24)20-10-5-8-17(22,9-11-20)13-19(2)3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)/t17-/m1/s1
InChIKeyUNBWNFCFHDRIJA-QGZVFWFLSA-N
MW369.49 g/mol
LogP0.51
Rot. Bonds5

About 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide

3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 95717717) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide
PubChem CID95717717
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@](O)(CN(C)C)CC2)c1
InChIInChI=1S/C17H27N3O4S/c1-18-16(21)14-6-4-7-15(12-14)25(23,24)20-10-5-8-17(22,9-11-20)13-19(2)3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)/t17-/m1/s1
InChIKeyUNBWNFCFHDRIJA-QGZVFWFLSA-N
XLogP0.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8668824
(3S)-3-[(dimethylamino)methyl]-1-(3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 124976702
3-(2,9-diazaspiro[4.5]decan-2-ylsulfonyl)-N-methylbenzamide
CID 56756853
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 17226990
2-chloro-N-methyl-5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 55835241
N-methyl-3-[(9-methyl-10-oxo-1,9-diazaspiro[4.5]decan-1-yl)sulfonyl]benzamide
CID 162630911
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
1-[(3-piperidin-1-ylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 17418883
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
2-chloro-N-methyl-5-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 55835371
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide (CID 95717717) is 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide is CNC(=O)c1cccc(S(=O)(=O)N2CCC[C@](O)(CN(C)C)CC2)c1.
What is the InChIKey of 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is UNBWNFCFHDRIJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-18-16(21)14-6-4-7-15(12-14)25(23,24)20-10-5-8-17(22,9-11-20)13-19(2)3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)/t17-/m1/s1.
What are the key properties of 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide?
3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 95717717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).