5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide

C12H17ClN2O3S — CID 115454066

IUPAC5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(N)cc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H17ClN2O3S/c1-8-4-9(13)10(14)5-11(8)19(17,18)15-6-12(7-16)2-3-12/h4-5,15-16H,2-3,6-7,14H2,1H3
InChIKeyWDXHHGDZYZOGSZ-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.28
Rot. Bonds5

About 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide

5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide (PubChem CID 115454066) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
PubChem CID115454066
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(N)cc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H17ClN2O3S/c1-8-4-9(13)10(14)5-11(8)19(17,18)15-6-12(7-16)2-3-12/h4-5,15-16H,2-3,6-7,14H2,1H3
InChIKeyWDXHHGDZYZOGSZ-UHFFFAOYSA-N
XLogP1.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 114625986
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzenesulfonamide
CID 115755627
2-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115357865
2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide
CID 115454045
5-[(5-amino-4-chloro-2-methylphenyl)sulfonylamino]pentanamide
CID 106233651
5-amino-4-chloro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308667
[1-[(4-amino-5-chloro-2-methylanilino)methyl]cyclopentyl]methanol
CID 115555162
5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 104758539
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864496

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide (CID 115454066) is 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide is Cc1cc(Cl)c(N)cc1S(=O)(=O)NCC1(CO)CC1.
What is the InChIKey of 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The InChIKey is WDXHHGDZYZOGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-8-4-9(13)10(14)5-11(8)19(17,18)15-6-12(7-16)2-3-12/h4-5,15-16H,2-3,6-7,14H2,1H3.
What are the key properties of 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 304.80 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 115454066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).