N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C23H20ClN3O3S2 — CID 16828858

IUPACN-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClN3O3S2/c24-17-8-10-18(11-9-17)32(29,30)27-13-3-5-16(14-27)22(28)26-23-25-21-19-6-2-1-4-15(19)7-12-20(21)31-23/h1-2,4,6-12,16H,3,5,13-14H2,(H,25,26,28)
InChIKeySVJPFECIWBYFRL-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.14
Rot. Bonds4

About N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16828858) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16828858
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClN3O3S2/c24-17-8-10-18(11-9-17)32(29,30)27-13-3-5-16(14-27)22(28)26-23-25-21-19-6-2-1-4-15(19)7-12-20(21)31-23/h1-2,4,6-12,16H,3,5,13-14H2,(H,25,26,28)
InChIKeySVJPFECIWBYFRL-UHFFFAOYSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831696
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829241
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
1-(4-methylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-3-carboxamide
CID 16829186
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829270
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
(3R)-1-(4-chlorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 41118580
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436210
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1081660

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 16828858) is N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SVJPFECIWBYFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c24-17-8-10-18(11-9-17)32(29,30)27-13-3-5-16(14-27)22(28)26-23-25-21-19-6-2-1-4-15(19)7-12-20(21)31-23/h1-2,4,6-12,16H,3,5,13-14H2,(H,25,26,28).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16828858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).