2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide

C12H18ClN3O3S — CID 65225006

IUPAC2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide
SMILESCCC(CN)C(=O)Nc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-3-8(7-14)12(17)15-11-6-9(4-5-10(11)13)16-20(2,18)19/h4-6,8,16H,3,7,14H2,1-2H3,(H,15,17)
InChIKeySJYGUTLIVIAXPB-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.63
Rot. Bonds6

About 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide

2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide (PubChem CID 65225006) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide
PubChem CID65225006
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide
SMILESCCC(CN)C(=O)Nc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-3-8(7-14)12(17)15-11-6-9(4-5-10(11)13)16-20(2,18)19/h4-6,8,16H,3,7,14H2,1-2H3,(H,15,17)
InChIKeySJYGUTLIVIAXPB-UHFFFAOYSA-N
XLogP1.63
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878
(2R)-2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]propanamide
CID 54995930
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
1-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 115452464
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-propan-2-yloxyacetamide
CID 115949813
2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide
CID 107574395
2-(aminomethyl)-N-(2-chloro-4,5-dimethoxyphenyl)butanamide
CID 65225390
(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
CID 60942059
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949812
2-(aminomethyl)-N-(2-chloro-5-fluorophenyl)pentanamide
CID 107528482

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide?
The IUPAC name of 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide (CID 65225006) is 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide is CCC(CN)C(=O)Nc1cc(NS(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide?
The InChIKey is SJYGUTLIVIAXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-3-8(7-14)12(17)15-11-6-9(4-5-10(11)13)16-20(2,18)19/h4-6,8,16H,3,7,14H2,1-2H3,(H,15,17).
What are the key properties of 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide?
2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide has a molecular weight of 319.81 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide is sourced from PubChem (CID 65225006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).