N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide

C21H27N3O3S — CID 42101555

IUPACN-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1
InChIInChI=1S/C21H27N3O3S/c1-15-9-10-19(12-16(15)2)23-20-7-5-11-24(14-20)28(26,27)21-8-4-6-18(13-21)22-17(3)25/h4,6,8-10,12-13,20,23H,5,7,11,14H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeySAIBFFVETUBDLS-FQEVSTJZSA-N
MW401.53 g/mol
LogP3.53
Rot. Bonds5

About N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide

N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 42101555) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID42101555
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1
InChIInChI=1S/C21H27N3O3S/c1-15-9-10-19(12-16(15)2)23-20-7-5-11-24(14-20)28(26,27)21-8-4-6-18(13-21)22-17(3)25/h4,6,8-10,12-13,20,23H,5,7,11,14H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeySAIBFFVETUBDLS-FQEVSTJZSA-N
XLogP3.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 131923811
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
3-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide
CID 120715451
N-[3-(3-aminopiperidin-1-yl)sulfonyl-4-methylphenyl]acetamide
CID 60777997
(3R)-3-(3,4-dimethylanilino)-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 42512757
N-[4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 115300406
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
2-(cyclooctylamino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9265434
1-(3-chloro-4-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3214784
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide (CID 42101555) is N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1.
What is the InChIKey of N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is SAIBFFVETUBDLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-9-10-19(12-16(15)2)23-20-7-5-11-24(14-20)28(26,27)21-8-4-6-18(13-21)22-17(3)25/h4,6,8-10,12-13,20,23H,5,7,11,14H2,1-3H3,(H,22,25)/t20-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide?
N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 42101555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).