1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

C24H24ClN3O5S2 — CID 44960588

IUPAC1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C24H24ClN3O5S2/c1-4-13-28-21-19(32-2)9-10-20(33-3)22(21)34-24(28)26-23(29)16-11-14-27(15-12-16)35(30,31)18-7-5-17(25)6-8-18/h1,5-10,16H,11-15H2,2-3H3/b26-24-
InChIKeyNJFHZHKWFZJINZ-LCUIJRPUSA-N
MW534.06 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 44960588) has the molecular formula C24H24ClN3O5S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
PubChem CID44960588
Molecular FormulaC24H24ClN3O5S2
Molecular Weight534.06 g/mol
Exact Mass533.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C24H24ClN3O5S2/c1-4-13-28-21-19(32-2)9-10-20(33-3)22(21)34-24(28)26-23(29)16-11-14-27(15-12-16)35(30,31)18-7-5-17(25)6-8-18/h1,5-10,16H,11-15H2,2-3H3/b26-24-
InChIKeyNJFHZHKWFZJINZ-LCUIJRPUSA-N
XLogP3.53
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523248
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862026
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40886017
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863140
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 44960896
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523396

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 44960588) is 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is C#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The InChIKey is NJFHZHKWFZJINZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H24ClN3O5S2/c1-4-13-28-21-19(32-2)9-10-20(33-3)22(21)34-24(28)26-23(29)16-11-14-27(15-12-16)35(30,31)18-7-5-17(25)6-8-18/h1,5-10,16H,11-15H2,2-3H3/b26-24-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 44960588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).