1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide

C17H15ClN4O5S3 — CID 16850597

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H15ClN4O5S3/c18-14-6-7-15(29-14)30(26,27)21-8-2-1-3-12(21)16(23)20-17-19-11-9-10(22(24)25)4-5-13(11)28-17/h4-7,9,12H,1-3,8H2,(H,19,20,23)
InChIKeyGXLBWHZAKXRIAG-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.10
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide (PubChem CID 16850597) has the molecular formula C17H15ClN4O5S3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
PubChem CID16850597
Molecular FormulaC17H15ClN4O5S3
Molecular Weight486.98 g/mol
Exact Mass485.99
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H15ClN4O5S3/c18-14-6-7-15(29-14)30(26,27)21-8-2-1-3-12(21)16(23)20-17-19-11-9-10(22(24)25)4-5-13(11)28-17/h4-7,9,12H,1-3,8H2,(H,19,20,23)
InChIKeyGXLBWHZAKXRIAG-UHFFFAOYSA-N
XLogP4.10
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 41398144
1-(5-chlorothiophen-2-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)piperidine-2-carboxamide
CID 16826658
1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16830983
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 16830859
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 16826725
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850523
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826619
(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 29259646
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826666
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 41343401
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
CID 16851881
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 16830844

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide (CID 16850597) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide is O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The InChIKey is GXLBWHZAKXRIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5S3/c18-14-6-7-15(29-14)30(26,27)21-8-2-1-3-12(21)16(23)20-17-19-11-9-10(22(24)25)4-5-13(11)28-17/h4-7,9,12H,1-3,8H2,(H,19,20,23).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 16850597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).