2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide

C12H17ClN2O3S — CID 65225878

IUPAC2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
SMILESCCC(CN)C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-3-8(7-14)12(16)15-11-6-9(19(2,17)18)4-5-10(11)13/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyCYAWZYXTVQHSHC-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.67
Rot. Bonds5

About 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide

2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide (PubChem CID 65225878) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
PubChem CID65225878
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
SMILESCCC(CN)C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-3-8(7-14)12(16)15-11-6-9(19(2,17)18)4-5-10(11)13/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyCYAWZYXTVQHSHC-UHFFFAOYSA-N
XLogP1.67
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide
CID 65225006
N-(2-chloro-5-methylsulfonylphenyl)-2,2-difluoroacetamide
CID 113218224
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893
3-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 54924414
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
2-(aminomethyl)-N-(2-chloro-4,5-dimethoxyphenyl)butanamide
CID 65225390
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide (CID 65225878) is 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide is CCC(CN)C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide?
The InChIKey is CYAWZYXTVQHSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-3-8(7-14)12(16)15-11-6-9(19(2,17)18)4-5-10(11)13/h4-6,8H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide?
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide has a molecular weight of 304.80 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 65225878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).