3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide

C21H27N3O3S — CID 35036483

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C21H27N3O3S/c1-17-7-6-8-20(22-17)23-21(25)14-11-18-9-12-19(13-10-18)28(26,27)24-15-4-2-3-5-16-24/h6-10,12-13H,2-5,11,14-16H2,1H3,(H,22,23,25)
InChIKeyHEHNWRSJCOLGJU-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.53
Rot. Bonds6

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 35036483) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID35036483
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C21H27N3O3S/c1-17-7-6-8-20(22-17)23-21(25)14-11-18-9-12-19(13-10-18)28(26,27)24-15-4-2-3-5-16-24/h6-10,12-13H,2-5,11,14-16H2,1H3,(H,22,23,25)
InChIKeyHEHNWRSJCOLGJU-UHFFFAOYSA-N
XLogP3.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 16567459
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-2-ylpropanamide
CID 46655053
N-(4-methyl-2-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 35029071
N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24505760
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
3-(4-piperidin-1-ylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 8762980
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-(2-hydroxy-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60561901
N-(2-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 32621375
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369533
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-3-ylpropanamide
CID 29330338

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide (CID 35036483) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide is Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is HEHNWRSJCOLGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-7-6-8-20(22-17)23-21(25)14-11-18-9-12-19(13-10-18)28(26,27)24-15-4-2-3-5-16-24/h6-10,12-13H,2-5,11,14-16H2,1H3,(H,22,23,25).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 401.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 35036483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).