N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride

C16H18ClN3O2S2 — CID 44622187

IUPACN-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(CCN)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C16H17N3O2S2.ClH/c1-12-6-8-13(9-7-12)23(20,21)19(11-10-17)16-18-14-4-2-3-5-15(14)22-16;/h2-9H,10-11,17H2,1H3;1H
InChIKeyFIHSPALEUPGJQR-UHFFFAOYSA-N
MW383.93 g/mol
LogP3.18
Rot. Bonds5

About N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride

N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 44622187) has the molecular formula C16H18ClN3O2S2 and a molecular weight of 383.93 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride
PubChem CID44622187
Molecular FormulaC16H18ClN3O2S2
Molecular Weight383.93 g/mol
Exact Mass383.05
IUPAC NameN-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(CCN)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C16H17N3O2S2.ClH/c1-12-6-8-13(9-7-12)23(20,21)19(11-10-17)16-18-14-4-2-3-5-15(14)22-16;/h2-9H,10-11,17H2,1H3;1H
InChIKeyFIHSPALEUPGJQR-UHFFFAOYSA-N
XLogP3.18
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide
CID 44622190
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 43985934
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156
2-[benzenesulfonyl(1,3-benzothiazol-2-yl)amino]-N-[(2S)-butan-2-yl]acetamide
CID 8537714
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide
CID 175383320
2-[benzenesulfonyl(1,3-benzothiazol-2-yl)amino]-N-(2-methoxyethyl)acetamide
CID 9383386
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N'-(1,3-benzothiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494250
N'-(1,3-benzothiazol-2-yl)-N'-ethylmethanediamine
CID 143176372

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride (CID 44622187) is N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)N(CCN)c2nc3ccccc3s2)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is FIHSPALEUPGJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2.ClH/c1-12-6-8-13(9-7-12)23(20,21)19(11-10-17)16-18-14-4-2-3-5-15(14)22-16;/h2-9H,10-11,17H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 383.93 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 44622187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).