2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide

C11H14ClN3O2S — CID 63225760

IUPAC2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H14ClN3O2S/c1-8(5-6-13)15(2)18(16,17)11-7-9(12)3-4-10(11)14/h3-4,7-8H,5,14H2,1-2H3
InChIKeyDGADIJQTPKRANW-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.84
Rot. Bonds4

About 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide

2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 63225760) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID63225760
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H14ClN3O2S/c1-8(5-6-13)15(2)18(16,17)11-7-9(12)3-4-10(11)14/h3-4,7-8H,5,14H2,1-2H3
InChIKeyDGADIJQTPKRANW-UHFFFAOYSA-N
XLogP1.84
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
CID 79889751
2-amino-5-chloro-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61113994
2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
CID 95623653
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
2-amino-5-chloro-N-[2-(dimethylamino)propyl]benzenesulfonamide
CID 61127626
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685
2-amino-5-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63695936
ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate
CID 11056758
N-(1-cyanopropan-2-yl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 63228547
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
2-amino-5-chloro-N-cyclopropyl-N-(2-methylpropyl)benzenesulfonamide
CID 61111608

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide (CID 63225760) is 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide is CC(CC#N)N(C)S(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is DGADIJQTPKRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-8(5-6-13)15(2)18(16,17)11-7-9(12)3-4-10(11)14/h3-4,7-8H,5,14H2,1-2H3.
What are the key properties of 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 287.77 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 63225760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).