N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide

C22H25ClN4O3S2 — CID 16923748

IUPACN-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H25ClN4O3S2/c1-25(2)14-15-26(22-24-18-6-3-4-8-20(18)31-22)21(28)19-7-5-13-27(19)32(29,30)17-11-9-16(23)10-12-17/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3
InChIKeySXYPNIJPVOVDRH-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.70
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 16923748) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID16923748
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H25ClN4O3S2/c1-25(2)14-15-26(22-24-18-6-3-4-8-20(18)31-22)21(28)19-7-5-13-27(19)32(29,30)17-11-9-16(23)10-12-17/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3
InChIKeySXYPNIJPVOVDRH-UHFFFAOYSA-N
XLogP3.70
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 25302818
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16863665
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827935
(2S)-1-(4-chlorophenyl)sulfonyl-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 2320261
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925229
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925209
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide (CID 16923748) is N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide is CN(C)CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SXYPNIJPVOVDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c1-25(2)14-15-26(22-24-18-6-3-4-8-20(18)31-22)21(28)19-7-5-13-27(19)32(29,30)17-11-9-16(23)10-12-17/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 3.70, 7 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)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16923748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).