N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide

C19H29N3O7S — CID 173158507

IUPACN'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)CCCC(N)=O)[C@@H](O)C2)cc1OC
InChIInChI=1S/C19H29N3O7S/c1-28-16-9-8-13(11-17(16)29-2)30(26,27)22-10-4-5-14(15(23)12-22)21-19(25)7-3-6-18(20)24/h8-9,11,14-15,23H,3-7,10,12H2,1-2H3,(H2,20,24)(H,21,25)/t14?,15-/m0/s1
InChIKeyRVWHNXCRESDEKB-LOACHALJSA-N
MW443.52 g/mol
LogP-0.01
Rot. Bonds9

About N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide

N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide (PubChem CID 173158507) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide.

Molecular Properties

Compound NameN'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide
PubChem CID173158507
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC NameN'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)CCCC(N)=O)[C@@H](O)C2)cc1OC
InChIInChI=1S/C19H29N3O7S/c1-28-16-9-8-13(11-17(16)29-2)30(26,27)22-10-4-5-14(15(23)12-22)21-19(25)7-3-6-18(20)24/h8-9,11,14-15,23H,3-7,10,12H2,1-2H3,(H2,20,24)(H,21,25)/t14?,15-/m0/s1
InChIKeyRVWHNXCRESDEKB-LOACHALJSA-N
XLogP-0.01
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide with MolForge

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Related Compounds

4-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119330409
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69259003
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide;3-[4-(4-methylphenyl)phenyl]propanamide
CID 142072865
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 7457802

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide?
The IUPAC name of N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide (CID 173158507) is N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide.
What is the SMILES notation for N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide?
The canonical SMILES for N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide is COc1ccc(S(=O)(=O)N2CCCC(NC(=O)CCCC(N)=O)[C@@H](O)C2)cc1OC.
What is the InChIKey of N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide?
The InChIKey is RVWHNXCRESDEKB-LOACHALJSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-28-16-9-8-13(11-17(16)29-2)30(26,27)22-10-4-5-14(15(23)12-22)21-19(25)7-3-6-18(20)24/h8-9,11,14-15,23H,3-7,10,12H2,1-2H3,(H2,20,24)(H,21,25)/t14?,15-/m0/s1.
What are the key properties of N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide?
N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide has a molecular weight of 443.52 g/mol, XLogP of -0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide is sourced from PubChem (CID 173158507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).