2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide

C13H17Cl2NO4S — CID 106001090

IUPAC2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(Cl)cc(CO)c2Cl)CCC1
InChIInChI=1S/C13H17Cl2NO4S/c1-20-13(3-2-4-13)8-16-21(18,19)11-6-10(14)5-9(7-17)12(11)15/h5-6,16-17H,2-4,7-8H2,1H3
InChIKeySPGHKQJHFMKIHX-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.33
Rot. Bonds6

About 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide

2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide (PubChem CID 106001090) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
PubChem CID106001090
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(Cl)cc(CO)c2Cl)CCC1
InChIInChI=1S/C13H17Cl2NO4S/c1-20-13(3-2-4-13)8-16-21(18,19)11-6-10(14)5-9(7-17)12(11)15/h5-6,16-17H,2-4,7-8H2,1H3
InChIKeySPGHKQJHFMKIHX-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001069
3-chloro-4-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001077
5-chloro-3-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000853
5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000824
2,5-dichloro-3-(hydroxymethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106000226
5-(aminomethyl)-2-ethyl-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106090964
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-(methylaminomethyl)benzenesulfonamide
CID 106090970
2-bromo-5-(ethylaminomethyl)-N-[(1-methoxycyclobutyl)methyl]thiophene-3-sulfonamide
CID 106091004
5-cyano-N-[(1-methoxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 103990150
4-(aminomethyl)-2-methoxy-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106091011
2-fluoro-N-[(1-methoxycyclobutyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106091008
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide (CID 106001090) is 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2cc(Cl)cc(CO)c2Cl)CCC1.
What is the InChIKey of 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
The InChIKey is SPGHKQJHFMKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-20-13(3-2-4-13)8-16-21(18,19)11-6-10(14)5-9(7-17)12(11)15/h5-6,16-17H,2-4,7-8H2,1H3.
What are the key properties of 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide?
2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide has a molecular weight of 354.26 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106001090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).