3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide

C12H18ClN3O3S — CID 106096174

IUPAC3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H18ClN3O3S/c1-12(2,6-11(15)17)16-20(18,19)9-4-3-8(7-14)10(13)5-9/h3-5,16H,6-7,14H2,1-2H3,(H2,15,17)
InChIKeyRYSKDZINANYVDR-UHFFFAOYSA-N
MW319.81 g/mol
LogP0.73
Rot. Bonds6

About 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide

3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide (PubChem CID 106096174) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide
PubChem CID106096174
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H18ClN3O3S/c1-12(2,6-11(15)17)16-20(18,19)9-4-3-8(7-14)10(13)5-9/h3-5,16H,6-7,14H2,1-2H3,(H2,15,17)
InChIKeyRYSKDZINANYVDR-UHFFFAOYSA-N
XLogP0.73
TPSA115.28 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 ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106096774
3-[(6-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanamide
CID 106098350
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
3-[(5-amino-2-ethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095517
3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106080650
3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031458
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 104600873
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3,4-dichloro-N-(1-chloro-2-methylpropan-2-yl)benzenesulfonamide
CID 65033108
N-(1-amino-2-methylpropan-2-yl)-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120709208
4-[(4-amino-2-methyl-4-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106095780

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide?
The IUPAC name of 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide (CID 106096174) is 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NS(=O)(=O)c1ccc(CN)c(Cl)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide?
The InChIKey is RYSKDZINANYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-12(2,6-11(15)17)16-20(18,19)9-4-3-8(7-14)10(13)5-9/h3-5,16H,6-7,14H2,1-2H3,(H2,15,17).
What are the key properties of 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide?
3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide has a molecular weight of 319.81 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106096174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).