N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide

C13H21ClN2O3S — CID 63888398

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H21ClN2O3S/c1-4-13(5-2,9-15)16-20(17,18)10-6-7-12(19-3)11(14)8-10/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyVXKBSGKFRNONSY-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.14
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide (PubChem CID 63888398) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
PubChem CID63888398
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H21ClN2O3S/c1-4-13(5-2,9-15)16-20(17,18)10-6-7-12(19-3)11(14)8-10/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyVXKBSGKFRNONSY-UHFFFAOYSA-N
XLogP2.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79814367
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
N-[3-(aminomethyl)pentan-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 120710335
3-chloro-N-(4-ethylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 39829723
3-chloro-N-(2,6-diethylphenyl)-4-methoxybenzenesulfonamide
CID 113098500
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
3-chloro-4-methoxy-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 113091776
3-chloro-N-(2,6-dichlorophenyl)-4-methoxybenzenesulfonamide
CID 113098935
N-[3-(aminomethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 61124769
3-chloro-4-methoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 110756685

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide (CID 63888398) is N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide?
The InChIKey is VXKBSGKFRNONSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-4-13(5-2,9-15)16-20(17,18)10-6-7-12(19-3)11(14)8-10/h6-8,16H,4-5,9,15H2,1-3H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide has a molecular weight of 320.84 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 63888398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).