N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide

C18H23FN2O2S2 — CID 40863945

IUPACN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2S2/c19-16-5-7-17(8-6-16)25(22,23)20-13-18(15-9-12-24-14-15)21-10-3-1-2-4-11-21/h5-9,12,14,18,20H,1-4,10-11,13H2/t18-/m1/s1
InChIKeyDNOVAOLGIBBPAS-GOSISDBHSA-N
MW382.53 g/mol
LogP3.78
Rot. Bonds6

About N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide

N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide (PubChem CID 40863945) has the molecular formula C18H23FN2O2S2 and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
PubChem CID40863945
Molecular FormulaC18H23FN2O2S2
Molecular Weight382.53 g/mol
Exact Mass382.12
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2S2/c19-16-5-7-17(8-6-16)25(22,23)20-13-18(15-9-12-24-14-15)21-10-3-1-2-4-11-21/h5-9,12,14,18,20H,1-4,10-11,13H2/t18-/m1/s1
InChIKeyDNOVAOLGIBBPAS-GOSISDBHSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-methylbenzenesulfonamide
CID 16933238
4-bromo-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932837
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29237994
3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863071
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
CID 40863993
N-[4-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 16933276
N-[(2R)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 100691082
N-[2-fluoro-4-[(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)sulfamoyl]phenyl]acetamide
CID 16933081
N-[4-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]butanamide
CID 16933277

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide (CID 40863945) is N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NC[C@H](c1ccsc1)N1CCCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is DNOVAOLGIBBPAS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23FN2O2S2/c19-16-5-7-17(8-6-16)25(22,23)20-13-18(15-9-12-24-14-15)21-10-3-1-2-4-11-21/h5-9,12,14,18,20H,1-4,10-11,13H2/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide?
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 382.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 40863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).