3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide

C13H18ClNO4S2 — CID 97414736

IUPAC3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@]2(OC)CCSC2)cc1Cl
InChIInChI=1S/C13H18ClNO4S2/c1-18-12-4-3-10(7-11(12)14)21(16,17)15-8-13(19-2)5-6-20-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeySGAXQTLKLHIXIL-ZDUSSCGKSA-N
MW351.88 g/mol
LogP2.15
Rot. Bonds6

About 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide

3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide (PubChem CID 97414736) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
PubChem CID97414736
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@]2(OC)CCSC2)cc1Cl
InChIInChI=1S/C13H18ClNO4S2/c1-18-12-4-3-10(7-11(12)14)21(16,17)15-8-13(19-2)5-6-20-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeySGAXQTLKLHIXIL-ZDUSSCGKSA-N
XLogP2.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
CID 90584402
5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
CID 90584395
methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
CID 97414750
methyl N-[4-[(3-methoxythiolan-3-yl)methylsulfamoyl]phenyl]carbamate
CID 72717990
3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide
CID 126852014
5-ethyl-N-[[(3S)-3-methoxythiolan-3-yl]methyl]thiophene-2-sulfonamide
CID 97414702
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-4-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001077
3-chloro-4-methoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27450563
3-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 90535862
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
3-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzenesulfonamide
CID 103835165

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide (CID 97414736) is 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@]2(OC)CCSC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide?
The InChIKey is SGAXQTLKLHIXIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-18-12-4-3-10(7-11(12)14)21(16,17)15-8-13(19-2)5-6-20-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide has a molecular weight of 351.88 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97414736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).