3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide

C13H20ClN3O3S — CID 81070770

IUPAC3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
SMILESCCC(CN)CC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H20ClN3O3S/c1-3-9(8-15)6-13(18)16-10-4-5-12(11(14)7-10)17-21(2,19)20/h4-5,7,9,17H,3,6,8,15H2,1-2H3,(H,16,18)
InChIKeyQKXYFSMHBMCPNW-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.03
Rot. Bonds7

About 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide

3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide (PubChem CID 81070770) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
PubChem CID81070770
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
SMILESCCC(CN)CC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H20ClN3O3S/c1-3-9(8-15)6-13(18)16-10-4-5-12(11(14)7-10)17-21(2,19)20/h4-5,7,9,17H,3,6,8,15H2,1-2H3,(H,16,18)
InChIKeyQKXYFSMHBMCPNW-UHFFFAOYSA-N
XLogP2.03
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 81076100
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 43711077
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]butanamide
CID 62855661
2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569450
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
CID 43711074
3-(aminomethyl)-N-(3-methylsulfonylphenyl)pentanamide
CID 81075821
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)pentanamide
CID 81079486
4-amino-N-[4-(methanesulfonamido)-3-methylphenyl]-3-methylbutanamide
CID 81076245
3-(aminomethyl)-N-(4-sulfamoylphenyl)pentanamide
CID 81070870
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287467
(2R)-2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3,3-dimethylbutanamide
CID 103928886
3-(aminomethyl)-N-[3-(propanoylamino)phenyl]pentanamide
CID 81087226

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide?
The IUPAC name of 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide (CID 81070770) is 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide.
What is the SMILES notation for 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide?
The canonical SMILES for 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide is CCC(CN)CC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide?
The InChIKey is QKXYFSMHBMCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-3-9(8-15)6-13(18)16-10-4-5-12(11(14)7-10)17-21(2,19)20/h4-5,7,9,17H,3,6,8,15H2,1-2H3,(H,16,18).
What are the key properties of 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide?
3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide has a molecular weight of 333.84 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide is sourced from PubChem (CID 81070770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).