2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide

C12H25ClN2O3S — CID 79585925

IUPAC2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H25ClN2O3S/c1-4-6-14-12(16)9-15(7-5-2)19(17,18)10-11(3)8-13/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyAFBVBEOXXVFBLU-UHFFFAOYSA-N
MW312.86 g/mol
LogP1.43
Rot. Bonds10

About 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide

2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide (PubChem CID 79585925) has the molecular formula C12H25ClN2O3S and a molecular weight of 312.86 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide
PubChem CID79585925
Molecular FormulaC12H25ClN2O3S
Molecular Weight312.86 g/mol
Exact Mass312.13
IUPAC Name2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H25ClN2O3S/c1-4-6-14-12(16)9-15(7-5-2)19(17,18)10-11(3)8-13/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyAFBVBEOXXVFBLU-UHFFFAOYSA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-2-methylpropyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 79585552
2-[butyl-(3-chloro-2-methylpropyl)sulfonylamino]acetamide
CID 79586100
N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
CID 79580738
2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 79585653
2-[(4-fluorophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 60627428
2-[2-methoxypropylsulfonyl(propyl)amino]acetic acid
CID 122071284
3-[methyl(propan-2-yl)amino]-N-propylpropanamide
CID 170366588
2-[acetyl(propan-2-yl)amino]-N-propylacetamide
CID 113158097
2-[ethyl(propyl)amino]-N-propylacetamide
CID 135183244
3-chloro-N,2-dimethyl-N-pentan-2-ylpropane-1-sulfonamide
CID 79580807
N-(3-methoxypropyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147465
3-methyl-5-oxo-5-[[2-oxo-2-(propylamino)ethyl]-propylamino]pentanoic acid
CID 62965075

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide?
The IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide (CID 79585925) is 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide?
The canonical SMILES for 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide is CCCNC(=O)CN(CCC)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide?
The InChIKey is AFBVBEOXXVFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O3S/c1-4-6-14-12(16)9-15(7-5-2)19(17,18)10-11(3)8-13/h11H,4-10H2,1-3H3,(H,14,16).
What are the key properties of 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide?
2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide has a molecular weight of 312.86 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide is sourced from PubChem (CID 79585925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).