3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide

C23H31N3O3S — CID 86847686

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
SMILESCC(C)N(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccnc1
InChIInChI=1S/C23H31N3O3S/c1-19(2)26(21-8-7-15-24-18-21)23(27)14-11-20-9-12-22(13-10-20)30(28,29)25-16-5-3-4-6-17-25/h7-10,12-13,15,18-19H,3-6,11,14,16-17H2,1-2H3
InChIKeyRJIXJKYMPHRRBQ-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.02
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide (PubChem CID 86847686) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
PubChem CID86847686
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
SMILESCC(C)N(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccnc1
InChIInChI=1S/C23H31N3O3S/c1-19(2)26(21-8-7-15-24-18-21)23(27)14-11-20-9-12-22(13-10-20)30(28,29)25-16-5-3-4-6-17-25/h7-10,12-13,15,18-19H,3-6,11,14,16-17H2,1-2H3
InChIKeyRJIXJKYMPHRRBQ-UHFFFAOYSA-N
XLogP4.02
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55982334
3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 39689571
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 31843584
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 55768230
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
CID 26176493
N-(cyclohexylmethyl)-N-cyclopropyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60535288
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
N-[(5-methylfuran-2-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)-N-propan-2-ylpropanamide
CID 55819003
N'-(pyridin-3-ylmethyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126689
N-methyl-N-naphthalen-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 52742496
N-ethyl-N-(2-hydroxyethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 78855409

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide (CID 86847686) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide is CC(C)N(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccnc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide?
The InChIKey is RJIXJKYMPHRRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19(2)26(21-8-7-15-24-18-21)23(27)14-11-20-9-12-22(13-10-20)30(28,29)25-16-5-3-4-6-17-25/h7-10,12-13,15,18-19H,3-6,11,14,16-17H2,1-2H3.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide has a molecular weight of 429.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 86847686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).