3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide

C28H33N3O3S — CID 55768230

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
SMILESCN(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C28H33N3O3S/c1-30(28(24-11-5-4-6-12-24)26-13-7-8-20-29-26)27(32)19-16-23-14-17-25(18-15-23)35(33,34)31-21-9-2-3-10-22-31/h4-8,11-15,17-18,20,28H,2-3,9-10,16,19,21-22H2,1H3
InChIKeyMTJRNSFPHVVXRH-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.83
Rot. Bonds8

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide (PubChem CID 55768230) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
PubChem CID55768230
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
SMILESCN(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C28H33N3O3S/c1-30(28(24-11-5-4-6-12-24)26-13-7-8-20-29-26)27(32)19-16-23-14-17-25(18-15-23)35(33,34)31-21-9-2-3-10-22-31/h4-8,11-15,17-18,20,28H,2-3,9-10,16,19,21-22H2,1H3
InChIKeyMTJRNSFPHVVXRH-UHFFFAOYSA-N
XLogP4.83
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
CID 86847686
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-methyl-N-naphthalen-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 52742496
N-methyl-N-(naphthalen-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43024933
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 31843584
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26979830
methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate
CID 46483405
methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
CID 52909647
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
CID 26176493
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide (CID 55768230) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide is CN(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(c1ccccc1)c1ccccn1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide?
The InChIKey is MTJRNSFPHVVXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-30(28(24-11-5-4-6-12-24)26-13-7-8-20-29-26)27(32)19-16-23-14-17-25(18-15-23)35(33,34)31-21-9-2-3-10-22-31/h4-8,11-15,17-18,20,28H,2-3,9-10,16,19,21-22H2,1H3.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide has a molecular weight of 491.66 g/mol, XLogP of 4.83, 8 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-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide is sourced from PubChem (CID 55768230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).