3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide

C13H18FN3O3S — CID 95716407

IUPAC3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
SMILESN[C@@H]1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1
InChIInChI=1S/C13H18FN3O3S/c14-12-4-3-10(21(16,19)20)8-11(12)13(18)17-6-1-2-9(15)5-7-17/h3-4,8-9H,1-2,5-7,15H2,(H2,16,19,20)/t9-/m1/s1
InChIKeySUGDKVBCVXVAOT-SECBINFHSA-N
MW315.37 g/mol
LogP0.43
Rot. Bonds2

About 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide

3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide (PubChem CID 95716407) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
PubChem CID95716407
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
SMILESN[C@@H]1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1
InChIInChI=1S/C13H18FN3O3S/c14-12-4-3-10(21(16,19)20)8-11(12)13(18)17-6-1-2-9(15)5-7-17/h3-4,8-9H,1-2,5-7,15H2,(H2,16,19,20)/t9-/m1/s1
InChIKeySUGDKVBCVXVAOT-SECBINFHSA-N
XLogP0.43
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
3-[(3S,4R)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 133124417
3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
CID 56897367
4-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367295
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
3-(4-ethylpiperidine-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 65370983
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 72881426
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
4-fluoro-3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzenesulfonamide
CID 72848716
1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 126773133

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide (CID 95716407) is 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide is N[C@@H]1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1.
What is the InChIKey of 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide?
The InChIKey is SUGDKVBCVXVAOT-SECBINFHSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c14-12-4-3-10(21(16,19)20)8-11(12)13(18)17-6-1-2-9(15)5-7-17/h3-4,8-9H,1-2,5-7,15H2,(H2,16,19,20)/t9-/m1/s1.
What are the key properties of 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide?
3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 95716407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).