(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C20H27N3O6S3 — CID 94012773

IUPAC(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H27N3O6S3/c1-14(2)22-31(25,26)16-8-9-18(29-3)17(12-16)21-20(24)15-6-4-10-23(13-15)32(27,28)19-7-5-11-30-19/h5,7-9,11-12,14-15,22H,4,6,10,13H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyCSFUWHPQVVFDTR-HNNXBMFYSA-N
MW501.65 g/mol
LogP2.48
Rot. Bonds8

About (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 94012773) has the molecular formula C20H27N3O6S3 and a molecular weight of 501.65 g/mol. Its IUPAC name is (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID94012773
Molecular FormulaC20H27N3O6S3
Molecular Weight501.65 g/mol
Exact Mass501.11
IUPAC Name(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H27N3O6S3/c1-14(2)22-31(25,26)16-8-9-18(29-3)17(12-16)21-20(24)15-6-4-10-23(13-15)32(27,28)19-7-5-11-30-19/h5,7-9,11-12,14-15,22H,4,6,10,13H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyCSFUWHPQVVFDTR-HNNXBMFYSA-N
XLogP2.48
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide with MolForge

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Related Compounds

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 43904662
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 55412270
N-(2-methoxydibenzofuran-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43013525
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019231
(3S)-N-[2-(propan-2-ylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 31942892
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55956907
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
1-(benzenesulfonyl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 2985320
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 94012773) is (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is CSFUWHPQVVFDTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O6S3/c1-14(2)22-31(25,26)16-8-9-18(29-3)17(12-16)21-20(24)15-6-4-10-23(13-15)32(27,28)19-7-5-11-30-19/h5,7-9,11-12,14-15,22H,4,6,10,13H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 94012773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).