N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

C21H31N3O3S — CID 92505391

IUPACN-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)NCC[C@H](C)N3CCCCCC3)c2)on1
InChIInChI=1S/C21H31N3O3S/c1-16-8-9-19(20-14-17(2)23-27-20)15-21(16)28(25,26)22-11-10-18(3)24-12-6-4-5-7-13-24/h8-9,14-15,18,22H,4-7,10-13H2,1-3H3/t18-/m0/s1
InChIKeyVGSOSFQDDHOMKW-SFHVURJKSA-N
MW405.56 g/mol
LogP3.89
Rot. Bonds7

About N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 92505391) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID92505391
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)NCC[C@H](C)N3CCCCCC3)c2)on1
InChIInChI=1S/C21H31N3O3S/c1-16-8-9-19(20-14-17(2)23-27-20)15-21(16)28(25,26)22-11-10-18(3)24-12-6-4-5-7-13-24/h8-9,14-15,18,22H,4-7,10-13H2,1-3H3/t18-/m0/s1
InChIKeyVGSOSFQDDHOMKW-SFHVURJKSA-N
XLogP3.89
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-morpholin-4-ylbutyl)benzenesulfonamide
CID 20935805
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-propan-2-ylbenzenesulfonamide
CID 20934958
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 20935012
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 20934938
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20935787
N-[(4-methoxyphenyl)methyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20934937
5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole
CID 53094978
N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide
CID 92884490
N-cyclohexyl-N,2-dimethyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20934956
N-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-ylbenzenesulfonamide
CID 20936500
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 20934908

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 92505391) is N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC[C@H](C)N3CCCCCC3)c2)on1.
What is the InChIKey of N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is VGSOSFQDDHOMKW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-16-8-9-19(20-14-17(2)23-27-20)15-21(16)28(25,26)22-11-10-18(3)24-12-6-4-5-7-13-24/h8-9,14-15,18,22H,4-7,10-13H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 405.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 92505391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).