3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide

C24H32N2O5S2 — CID 40938284

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H32N2O5S2/c1-19(21-10-14-22(15-11-21)32(2,28)29)25-24(27)16-9-20-7-12-23(13-8-20)33(30,31)26-17-5-3-4-6-18-26/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyOXCGMVSCQXMSNP-LJQANCHMSA-N
MW492.66 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 40938284) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID40938284
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H32N2O5S2/c1-19(21-10-14-22(15-11-21)32(2,28)29)25-24(27)16-9-20-7-12-23(13-8-20)33(30,31)26-17-5-3-4-6-18-26/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyOXCGMVSCQXMSNP-LJQANCHMSA-N
XLogP3.46
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
3-(4-fluorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 18096269
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 112763791
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 28557563
(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
CID 9292221
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 125442415

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 40938284) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide is C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is OXCGMVSCQXMSNP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-19(21-10-14-22(15-11-21)32(2,28)29)25-24(27)16-9-20-7-12-23(13-8-20)33(30,31)26-17-5-3-4-6-18-26/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,25,27)/t19-/m1/s1.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 492.66 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 40938284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).