N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide

C23H30N2O4S — CID 4928488

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-22(29-20-10-8-9-18(2)17-20)23(26)24-19-11-13-21(14-12-19)30(27,28)25-15-6-4-5-7-16-25/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,24,26)
InChIKeyVPEIVNQSENRQQB-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.36
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide (PubChem CID 4928488) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
PubChem CID4928488
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-22(29-20-10-8-9-18(2)17-20)23(26)24-19-11-13-21(14-12-19)30(27,28)25-15-6-4-5-7-16-25/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,24,26)
InChIKeyVPEIVNQSENRQQB-UHFFFAOYSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 4928494
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
(2R)-2-(4-methoxyphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 26075409
(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
CID 28632879
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
CID 43885116
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(3-methylphenoxy)butanamide
CID 4928483
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
CID 4950124
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 46771493
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide (CID 4928488) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is VPEIVNQSENRQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-22(29-20-10-8-9-18(2)17-20)23(26)24-19-11-13-21(14-12-19)30(27,28)25-15-6-4-5-7-16-25/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 430.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 4928488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).