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

C23H27N5O3S — CID 112827697

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C23H27N5O3S/c29-23(25-21-7-3-4-8-22(21)28-18-15-24-26-28)14-11-19-9-12-20(13-10-19)32(30,31)27-16-5-1-2-6-17-27/h3-4,7-10,12-13,15,18H,1-2,5-6,11,14,16-17H2,(H,25,29)
InChIKeyAFPNPTOAAUQVNT-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.40
Rot. Bonds7

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide (PubChem CID 112827697) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide
PubChem CID112827697
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C23H27N5O3S/c29-23(25-21-7-3-4-8-22(21)28-18-15-24-26-28)14-11-19-9-12-20(13-10-19)32(30,31)27-16-5-1-2-6-17-27/h3-4,7-10,12-13,15,18H,1-2,5-6,11,14,16-17H2,(H,25,29)
InChIKeyAFPNPTOAAUQVNT-UHFFFAOYSA-N
XLogP3.40
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 32621375
3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 55676986
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide
CID 16577582
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-[2-(difluoromethoxy)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27445242
N-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 56500263
N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55819755
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-2-ylpropanamide
CID 46655053
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369533
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55661313
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide (CID 112827697) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1-n1ccnn1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide?
The InChIKey is AFPNPTOAAUQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c29-23(25-21-7-3-4-8-22(21)28-18-15-24-26-28)14-11-19-9-12-20(13-10-19)32(30,31)27-16-5-1-2-6-17-27/h3-4,7-10,12-13,15,18H,1-2,5-6,11,14,16-17H2,(H,25,29).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide has a molecular weight of 453.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 112827697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).