4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene

C31H34N4O7S — CID 87966549

IUPAC4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(O)CCN(c3ccccc3)CC2)cc1.NC(=O)NC=O.O=C=Nc1ccccc1
InChIInChI=1S/C22H25NO4S.C7H5NO.C2H4N2O2/c1-2-3-17-27-20-9-11-21(12-10-20)28(25,26)18-22(24)13-15-23(16-14-22)19-7-5-4-6-8-19;9-6-8-7-4-2-1-3-5-7;3-2(6)4-1-5/h4-12,24H,13-18H2,1H3;1-5H;1H,(H3,3,4,5,6)
InChIKeyQWNFNJLNNLCLGE-UHFFFAOYSA-N
MW606.70 g/mol
LogP3.36
Rot. Bonds8

About 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene

4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene (PubChem CID 87966549) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene.

Molecular Properties

Compound Name4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene
PubChem CID87966549
Molecular FormulaC31H34N4O7S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Name4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(O)CCN(c3ccccc3)CC2)cc1.NC(=O)NC=O.O=C=Nc1ccccc1
InChIInChI=1S/C22H25NO4S.C7H5NO.C2H4N2O2/c1-2-3-17-27-20-9-11-21(12-10-20)28(25,26)18-22(24)13-15-23(16-14-22)19-7-5-4-6-8-19;9-6-8-7-4-2-1-3-5-7;3-2(6)4-1-5/h4-12,24H,13-18H2,1H3;1-5H;1H,(H3,3,4,5,6)
InChIKeyQWNFNJLNNLCLGE-UHFFFAOYSA-N
XLogP3.36
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene?
The IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene (CID 87966549) is 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene.
What is the SMILES notation for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene?
The canonical SMILES for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene is CC#CCOc1ccc(S(=O)(=O)CC2(O)CCN(c3ccccc3)CC2)cc1.NC(=O)NC=O.O=C=Nc1ccccc1.
What is the InChIKey of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene?
The InChIKey is QWNFNJLNNLCLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S.C7H5NO.C2H4N2O2/c1-2-3-17-27-20-9-11-21(12-10-20)28(25,26)18-22(24)13-15-23(16-14-22)19-7-5-4-6-8-19;9-6-8-7-4-2-1-3-5-7;3-2(6)4-1-5/h4-12,24H,13-18H2,1H3;1-5H;1H,(H3,3,4,5,6).
What are the key properties of 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene?
4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene has a molecular weight of 606.70 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene is sourced from PubChem (CID 87966549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).