4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide

C14H19ClN2O2S — CID 60844090

IUPAC4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-4-14(2,3)17-20(18,19)13-8-7-11(6-5-9-16)10-12(13)15/h7-8,10,17H,4,9,16H2,1-3H3
InChIKeyJSWHWNQUHYIDOC-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.12
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60844090) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID60844090
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-4-14(2,3)17-20(18,19)13-8-7-11(6-5-9-16)10-12(13)15/h7-8,10,17H,4,9,16H2,1-3H3
InChIKeyJSWHWNQUHYIDOC-UHFFFAOYSA-N
XLogP2.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-ethylacetamide
CID 60845347
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
CID 61466088
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60844317
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
4-(3-aminoprop-1-ynyl)-2-chloro-N-(oxan-4-yl)benzenesulfonamide
CID 60843632
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
CID 60846042
5-(aminomethyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031342
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 104600873

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 60844090) is 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1ccc(C#CCN)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is JSWHWNQUHYIDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-4-14(2,3)17-20(18,19)13-8-7-11(6-5-9-16)10-12(13)15/h7-8,10,17H,4,9,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 314.84 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60844090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).