N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride

C10H14ClN3O2S — CID 120998868

IUPACN-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NCCN)ccc1C#N.Cl
InChIInChI=1S/C10H13N3O2S.ClH/c1-8-6-10(3-2-9(8)7-12)16(14,15)13-5-4-11;/h2-3,6,13H,4-5,11H2,1H3;1H
InChIKeyDGEVDIXVHPKUOK-UHFFFAOYSA-N
MW275.76 g/mol
LogP0.53
Rot. Bonds4

About N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride

N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride (PubChem CID 120998868) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
PubChem CID120998868
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC NameN-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NCCN)ccc1C#N.Cl
InChIInChI=1S/C10H13N3O2S.ClH/c1-8-6-10(3-2-9(8)7-12)16(14,15)13-5-4-11;/h2-3,6,13H,4-5,11H2,1H3;1H
InChIKeyDGEVDIXVHPKUOK-UHFFFAOYSA-N
XLogP0.53
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-cyano-N-[2-[ethyl(propyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 106833437
4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
CID 106832901
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
CID 106832854
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
N-(2-aminoethyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119959966
N-(2-aminoethyl)-3-cyano-4-(trifluoromethyl)benzenesulfonamide
CID 120998831
4-cyano-3-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 106833060
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
CID 106920558

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride (CID 120998868) is N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)NCCN)ccc1C#N.Cl.
What is the InChIKey of N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride?
The InChIKey is DGEVDIXVHPKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S.ClH/c1-8-6-10(3-2-9(8)7-12)16(14,15)13-5-4-11;/h2-3,6,13H,4-5,11H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride has a molecular weight of 275.76 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120998868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).