N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

C20H20ClN3O4S2 — CID 53106086

IUPACN-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1Cl
InChIInChI=1S/C20H20ClN3O4S2/c1-12-2-3-14(10-16(12)21)22-19(25)13-6-8-24(9-7-13)30(27,28)15-4-5-17-18(11-15)29-20(26)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,22,25)(H,23,26)
InChIKeyQXICPPXIBGUZDD-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.59
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53106086) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID53106086
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC NameN-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1Cl
InChIInChI=1S/C20H20ClN3O4S2/c1-12-2-3-14(10-16(12)21)22-19(25)13-6-8-24(9-7-13)30(27,28)15-4-5-17-18(11-15)29-20(26)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,22,25)(H,23,26)
InChIKeyQXICPPXIBGUZDD-UHFFFAOYSA-N
XLogP3.59
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2672974
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
N-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24638766
4-[[1-(4-chloro-3-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoic acid
CID 1444979
N-[4-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 33151117
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 1088318
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
N-(3-chloro-4-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4016678
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
N-(3-chlorophenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22583495
1-(benzenesulfonyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidine-4-carboxamide
CID 26688012

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53106086) is N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is QXICPPXIBGUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-12-2-3-14(10-16(12)21)22-19(25)13-6-8-24(9-7-13)30(27,28)15-4-5-17-18(11-15)29-20(26)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53106086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).