N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

C28H33ClN4O3S2 — CID 44922800

IUPACN-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C28H32N4O3S2.ClH/c1-4-31(5-2)19-20-32(28-29-25-13-9-10-14-26(25)36-28)27(33)23-15-17-24(18-16-23)37(34,35)30(3)21-22-11-7-6-8-12-22;/h6-18H,4-5,19-21H2,1-3H3;1H
InChIKeyACOBHGYCWMKDLB-UHFFFAOYSA-N
MW573.18 g/mol
LogP5.53
Rot. Bonds11

About N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44922800) has the molecular formula C28H33ClN4O3S2 and a molecular weight of 573.18 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
PubChem CID44922800
Molecular FormulaC28H33ClN4O3S2
Molecular Weight573.18 g/mol
Exact Mass572.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C28H32N4O3S2.ClH/c1-4-31(5-2)19-20-32(28-29-25-13-9-10-14-26(25)36-28)27(33)23-15-17-24(18-16-23)37(34,35)30(3)21-22-11-7-6-8-12-22;/h6-18H,4-5,19-21H2,1-3H3;1H
InChIKeyACOBHGYCWMKDLB-UHFFFAOYSA-N
XLogP5.53
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.18
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922796
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959354
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993650
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(diethylsulfamoyl)benzamide
CID 41109487
4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958614
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959887
4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964083
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922735

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (CID 44922800) is N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is ACOBHGYCWMKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2.ClH/c1-4-31(5-2)19-20-32(28-29-25-13-9-10-14-26(25)36-28)27(33)23-15-17-24(18-16-23)37(34,35)30(3)21-22-11-7-6-8-12-22;/h6-18H,4-5,19-21H2,1-3H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 573.18 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44922800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).