4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide

C30H29N3O5S2 — CID 68885050

IUPAC4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C30H29N3O5S2/c34-21-22-13-15-25(16-14-22)31-29(35)26-20-32(17-18-33(26)40(37,38)27-12-7-19-39-27)30(36)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-16,19,26,28,34H,17-18,20-21H2,(H,31,35)
InChIKeyRBRMBQKSOLHHOR-UHFFFAOYSA-N
MW575.71 g/mol
LogP3.91
Rot. Bonds8

About 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide

4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide (PubChem CID 68885050) has the molecular formula C30H29N3O5S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
PubChem CID68885050
Molecular FormulaC30H29N3O5S2
Molecular Weight575.71 g/mol
Exact Mass575.15
IUPAC Name4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C30H29N3O5S2/c34-21-22-13-15-25(16-14-22)31-29(35)26-20-32(17-18-33(26)40(37,38)27-12-7-19-39-27)30(36)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-16,19,26,28,34H,17-18,20-21H2,(H,31,35)
InChIKeyRBRMBQKSOLHHOR-UHFFFAOYSA-N
XLogP3.91
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 68885311
1-(benzenesulfonyl)-N-benzyl-4-(2,2-diphenylacetyl)piperazine-2-carboxamide
CID 68884920
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
[4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
CID 68887719
4-[(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618498
N-[4-(cyclopentylmethylamino)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 56555653
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(2S)-N-(4-methylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 27452267
4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 58899676
(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 59381974
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide (CID 68885050) is 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide is O=C(Nc1ccc(CO)cc1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is RBRMBQKSOLHHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2/c34-21-22-13-15-25(16-14-22)31-29(35)26-20-32(17-18-33(26)40(37,38)27-12-7-19-39-27)30(36)28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-16,19,26,28,34H,17-18,20-21H2,(H,31,35).
What are the key properties of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 68885050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).