1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C19H21ClN4O5S2 — CID 3882451

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H21ClN4O5S2/c20-14-6-5-13(24(26)27)11-17(14)31(28,29)23-9-7-12(8-10-23)18(25)22-19-21-15-3-1-2-4-16(15)30-19/h5-6,11-12H,1-4,7-10H2,(H,21,22,25)
InChIKeyYTKGDDFLRGWLSE-UHFFFAOYSA-N
MW484.99 g/mol
LogP3.62
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 3882451) has the molecular formula C19H21ClN4O5S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID3882451
Molecular FormulaC19H21ClN4O5S2
Molecular Weight484.99 g/mol
Exact Mass484.06
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H21ClN4O5S2/c20-14-6-5-13(24(26)27)11-17(14)31(28,29)23-9-7-12(8-10-23)18(25)22-19-21-15-3-1-2-4-16(15)30-19/h5-6,11-12H,1-4,7-10H2,(H,21,22,25)
InChIKeyYTKGDDFLRGWLSE-UHFFFAOYSA-N
XLogP3.62
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
1-(4-cyanophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17488488
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60572157
1-(2-chloro-5-nitrophenyl)sulfonyl-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 3311653
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 4316624
1-(2,5-dichlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 99141993
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3523433
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24611843
1-(2-chloro-5-nitrophenyl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 92509453
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
2-piperidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 55507349

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 3882451) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nc2c(s1)CCCC2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is YTKGDDFLRGWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S2/c20-14-6-5-13(24(26)27)11-17(14)31(28,29)23-9-7-12(8-10-23)18(25)22-19-21-15-3-1-2-4-16(15)30-19/h5-6,11-12H,1-4,7-10H2,(H,21,22,25).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3882451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).