3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C16H17ClFNO3S2 — CID 9191019

IUPAC3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N(Cc1cccs1)C[C@@H]1CCCO1
InChIInChI=1S/C16H17ClFNO3S2/c17-15-9-14(5-6-16(15)18)24(20,21)19(10-12-3-1-7-22-12)11-13-4-2-8-23-13/h2,4-6,8-9,12H,1,3,7,10-11H2/t12-/m0/s1
InChIKeyOTYMNBKDPPVJHZ-LBPRGKRZSA-N
MW389.90 g/mol
LogP3.91
Rot. Bonds6

About 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 9191019) has the molecular formula C16H17ClFNO3S2 and a molecular weight of 389.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID9191019
Molecular FormulaC16H17ClFNO3S2
Molecular Weight389.90 g/mol
Exact Mass389.03
IUPAC Name3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N(Cc1cccs1)C[C@@H]1CCCO1
InChIInChI=1S/C16H17ClFNO3S2/c17-15-9-14(5-6-16(15)18)24(20,21)19(10-12-3-1-7-22-12)11-13-4-2-8-23-13/h2,4-6,8-9,12H,1,3,7,10-11H2/t12-/m0/s1
InChIKeyOTYMNBKDPPVJHZ-LBPRGKRZSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 9191019) is 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccc(F)c(Cl)c1)N(Cc1cccs1)C[C@@H]1CCCO1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is OTYMNBKDPPVJHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClFNO3S2/c17-15-9-14(5-6-16(15)18)24(20,21)19(10-12-3-1-7-22-12)11-13-4-2-8-23-13/h2,4-6,8-9,12H,1,3,7,10-11H2/t12-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 389.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 9191019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).