N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide

C18H20ClFN2O4S2 — CID 60532477

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1F
InChIInChI=1S/C18H20ClFN2O4S2/c19-16-6-5-7-17(18(16)20)27(23,24)21-14-8-10-15(11-9-14)28(25,26)22-12-3-1-2-4-13-22/h5-11,21H,1-4,12-13H2
InChIKeyBLBCWXFRMUGFPJ-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.84
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide (PubChem CID 60532477) has the molecular formula C18H20ClFN2O4S2 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
PubChem CID60532477
Molecular FormulaC18H20ClFN2O4S2
Molecular Weight446.95 g/mol
Exact Mass446.05
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1F
InChIInChI=1S/C18H20ClFN2O4S2/c19-16-6-5-7-17(18(16)20)27(23,24)21-14-8-10-15(11-9-14)28(25,26)22-12-3-1-2-4-13-22/h5-11,21H,1-4,12-13H2
InChIKeyBLBCWXFRMUGFPJ-UHFFFAOYSA-N
XLogP3.84
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 60532990
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 997375
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
N-(4-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 1092315
5-bromo-N-(4-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 1006732
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100506208
N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 4996463
N-(2-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559756

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide (CID 60532477) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1F.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide?
The InChIKey is BLBCWXFRMUGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S2/c19-16-6-5-7-17(18(16)20)27(23,24)21-14-8-10-15(11-9-14)28(25,26)22-12-3-1-2-4-13-22/h5-11,21H,1-4,12-13H2.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide has a molecular weight of 446.95 g/mol, XLogP of 3.84, 5 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]-3-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 60532477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).