3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide

C16H18ClFN2O2S2 — CID 40863071

IUPAC3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccsc1)N1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN2O2S2/c17-14-9-13(3-4-15(14)18)24(21,22)19-10-16(12-5-8-23-11-12)20-6-1-2-7-20/h3-5,8-9,11,16,19H,1-2,6-7,10H2/t16-/m1/s1
InChIKeyWRYNBAZINWDUBY-MRXNPFEDSA-N
MW388.92 g/mol
LogP3.66
Rot. Bonds6

About 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide (PubChem CID 40863071) has the molecular formula C16H18ClFN2O2S2 and a molecular weight of 388.92 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
PubChem CID40863071
Molecular FormulaC16H18ClFN2O2S2
Molecular Weight388.92 g/mol
Exact Mass388.05
IUPAC Name3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccsc1)N1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN2O2S2/c17-14-9-13(3-4-15(14)18)24(21,22)19-10-16(12-5-8-23-11-12)20-6-1-2-7-20/h3-5,8-9,11,16,19H,1-2,6-7,10H2/t16-/m1/s1
InChIKeyWRYNBAZINWDUBY-MRXNPFEDSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
CID 40863945
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323
N-[2-fluoro-4-[(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)sulfamoyl]phenyl]acetamide
CID 16933081
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932983
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
CID 40863993
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
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 16933225

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide (CID 40863071) is 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide is O=S(=O)(NC[C@H](c1ccsc1)N1CCCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide?
The InChIKey is WRYNBAZINWDUBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S2/c17-14-9-13(3-4-15(14)18)24(21,22)19-10-16(12-5-8-23-11-12)20-6-1-2-7-20/h3-5,8-9,11,16,19H,1-2,6-7,10H2/t16-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide has a molecular weight of 388.92 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 40863071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).