1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C20H20N4O6S2 — CID 16862785

IUPAC1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C2)cc1
InChIInChI=1S/C20H20N4O6S2/c1-30-15-5-7-16(8-6-15)32(28,29)23-10-2-3-13(12-23)19(25)22-20-21-17-9-4-14(24(26)27)11-18(17)31-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,21,22,25)
InChIKeyXBQHCQCVPZVTDK-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.25
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 16862785) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID16862785
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Name1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C2)cc1
InChIInChI=1S/C20H20N4O6S2/c1-30-15-5-7-16(8-6-15)32(28,29)23-10-2-3-13(12-23)19(25)22-20-21-17-9-4-14(24(26)27)11-18(17)31-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,21,22,25)
InChIKeyXBQHCQCVPZVTDK-UHFFFAOYSA-N
XLogP3.25
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.25
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

N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862782
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666490
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861769
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829241
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
1-(benzenesulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16828884
1-(4-methoxyphenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16831909
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
(3S)-N-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126380777

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 16862785) is 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is XBQHCQCVPZVTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-30-15-5-7-16(8-6-15)32(28,29)23-10-2-3-13(12-23)19(25)22-20-21-17-9-4-14(24(26)27)11-18(17)31-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,21,22,25).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 16862785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).