4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane

C27H30ClF2N3O4S — CID 142212485

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane
SMILESCC.O=C(c1ccc(NO)cc1)N1CCCC(N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClF2N3O4S.C2H6/c26-18-5-10-22(11-6-18)36(34,35)31(24-16-19(27)7-12-23(24)28)21-2-1-14-30(15-13-21)25(32)17-3-8-20(29-33)9-4-17;1-2/h3-12,16,21,29,33H,1-2,13-15H2;1-2H3
InChIKeyLTNKQYIGDVZTCM-UHFFFAOYSA-N
MW566.07 g/mol
LogP6.34
Rot. Bonds6

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane (PubChem CID 142212485) has the molecular formula C27H30ClF2N3O4S and a molecular weight of 566.07 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane
PubChem CID142212485
Molecular FormulaC27H30ClF2N3O4S
Molecular Weight566.07 g/mol
Exact Mass565.16
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane
SMILESCC.O=C(c1ccc(NO)cc1)N1CCCC(N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClF2N3O4S.C2H6/c26-18-5-10-22(11-6-18)36(34,35)31(24-16-19(27)7-12-23(24)28)21-2-1-14-30(15-13-21)25(32)17-3-8-20(29-33)9-4-17;1-2/h3-12,16,21,29,33H,1-2,13-15H2;1-2H3
InChIKeyLTNKQYIGDVZTCM-UHFFFAOYSA-N
XLogP6.34
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzoylpiperidin-4-yl)-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 58718366
N-(1-benzoylpiperidin-4-yl)-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide;methane
CID 159944956
4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide
CID 58589396
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 119374441
1-(4-chlorobenzoyl)-N-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 25162245
N-(2,4-difluorophenyl)-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109061537
(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56544473
1-[4-[(4-chlorophenyl)sulfamoyl]benzoyl]piperidine-3-carboxamide
CID 18159134
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223995

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane (CID 142212485) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane is CC.O=C(c1ccc(NO)cc1)N1CCCC(N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane?
The InChIKey is LTNKQYIGDVZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4S.C2H6/c26-18-5-10-22(11-6-18)36(34,35)31(24-16-19(27)7-12-23(24)28)21-2-1-14-30(15-13-21)25(32)17-3-8-20(29-33)9-4-17;1-2/h3-12,16,21,29,33H,1-2,13-15H2;1-2H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane has a molecular weight of 566.07 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane is sourced from PubChem (CID 142212485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).