2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide

C13H18ClNO4S — CID 106001069

IUPAC2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(CO)ccc2Cl)CCC1
InChIInChI=1S/C13H18ClNO4S/c1-19-13(5-2-6-13)9-15-20(17,18)12-7-10(8-16)3-4-11(12)14/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyMPPIGTVFFMASDQ-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.68
Rot. Bonds6

About 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide

2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide (PubChem CID 106001069) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
PubChem CID106001069
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(CO)ccc2Cl)CCC1
InChIInChI=1S/C13H18ClNO4S/c1-19-13(5-2-6-13)9-15-20(17,18)12-7-10(8-16)3-4-11(12)14/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyMPPIGTVFFMASDQ-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001090
3-chloro-4-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001077
5-(aminomethyl)-2-ethyl-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106090964
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990
4-(aminomethyl)-2-methoxy-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106091011
2-fluoro-N-[(1-methoxycyclobutyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106091008
methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate
CID 115754031
2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522640
4-chloro-N-[(1-methoxycyclobutyl)methyl]-3-sulfamoylbenzamide
CID 103991217
N-[(1-methoxycyclobutyl)methyl]-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106091027
5-cyano-N-[(1-methoxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 103990150
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-(methylaminomethyl)benzenesulfonamide
CID 106090970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide (CID 106001069) is 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2cc(CO)ccc2Cl)CCC1.
What is the InChIKey of 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
The InChIKey is MPPIGTVFFMASDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-19-13(5-2-6-13)9-15-20(17,18)12-7-10(8-16)3-4-11(12)14/h3-4,7,15-16H,2,5-6,8-9H2,1H3.
What are the key properties of 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106001069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).