N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C24H21N3O3S2 — CID 4549252

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H21N3O3S2/c28-23(17-11-13-18(14-12-17)32(29,30)27-15-5-6-16-27)25-20-8-2-1-7-19(20)24-26-21-9-3-4-10-22(21)31-24/h1-4,7-14H,5-6,15-16H2,(H,25,28)
InChIKeyDRJCVXLHZANVBZ-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.00
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4549252) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4549252
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H21N3O3S2/c28-23(17-11-13-18(14-12-17)32(29,30)27-15-5-6-16-27)25-20-8-2-1-7-19(20)24-26-21-9-3-4-10-22(21)31-24/h1-4,7-14H,5-6,15-16H2,(H,25,28)
InChIKeyDRJCVXLHZANVBZ-UHFFFAOYSA-N
XLogP5.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2421576
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 16831200
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3598605
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4101217
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40878885

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4549252) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DRJCVXLHZANVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c28-23(17-11-13-18(14-12-17)32(29,30)27-15-5-6-16-27)25-20-8-2-1-7-19(20)24-26-21-9-3-4-10-22(21)31-24/h1-4,7-14H,5-6,15-16H2,(H,25,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 463.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4549252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).