3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide

C25H28N2O3S2 — CID 16577582

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C25H28N2O3S2/c28-25(26-23-9-4-3-8-22(23)24-10-7-19-31-24)16-13-20-11-14-21(15-12-20)32(29,30)27-17-5-1-2-6-18-27/h3-4,7-12,14-15,19H,1-2,5-6,13,16-18H2,(H,26,28)
InChIKeyJZMQDNKUAQLOHN-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.55
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide (PubChem CID 16577582) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide
PubChem CID16577582
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C25H28N2O3S2/c28-25(26-23-9-4-3-8-22(23)24-10-7-19-31-24)16-13-20-11-14-21(15-12-20)32(29,30)27-17-5-1-2-6-18-27/h3-4,7-12,14-15,19H,1-2,5-6,13,16-18H2,(H,26,28)
InChIKeyJZMQDNKUAQLOHN-UHFFFAOYSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-piperidin-1-ylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 8762980
N-[2-(difluoromethoxy)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27445242
N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 8614889
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(triazol-1-yl)phenyl]propanamide
CID 112827697
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-piperidin-1-ylsulfonylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 43006531
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369533
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 56500263

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide (CID 16577582) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1-c1cccs1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide?
The InChIKey is JZMQDNKUAQLOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c28-25(26-23-9-4-3-8-22(23)24-10-7-19-31-24)16-13-20-11-14-21(15-12-20)32(29,30)27-17-5-1-2-6-18-27/h3-4,7-12,14-15,19H,1-2,5-6,13,16-18H2,(H,26,28).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-thiophen-2-ylphenyl)propanamide has a molecular weight of 468.64 g/mol, XLogP of 5.55, 7 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-(2-thiophen-2-ylphenyl)propanamide is sourced from PubChem (CID 16577582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).