4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide

C27H35FN4O4S — CID 46108443

IUPAC4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(C2CC2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H35FN4O4S/c1-3-29-27(34)30-16-14-23(15-17-30)31(18-21-6-8-22(28)9-7-21)26(33)19-32(24-10-11-24)37(35,36)25-12-4-20(2)5-13-25/h4-9,12-13,23-24H,3,10-11,14-19H2,1-2H3,(H,29,34)
InChIKeyFWUJTXUWHORFGG-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.51
Rot. Bonds9

About 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide

4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide (PubChem CID 46108443) has the molecular formula C27H35FN4O4S and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide
PubChem CID46108443
Molecular FormulaC27H35FN4O4S
Molecular Weight530.67 g/mol
Exact Mass530.24
IUPAC Name4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(C2CC2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H35FN4O4S/c1-3-29-27(34)30-16-14-23(15-17-30)31(18-21-6-8-22(28)9-7-21)26(33)19-32(24-10-11-24)37(35,36)25-12-4-20(2)5-13-25/h4-9,12-13,23-24H,3,10-11,14-19H2,1-2H3,(H,29,34)
InChIKeyFWUJTXUWHORFGG-UHFFFAOYSA-N
XLogP3.51
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide (CID 46108443) is 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(C2CC2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide?
The InChIKey is FWUJTXUWHORFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4S/c1-3-29-27(34)30-16-14-23(15-17-30)31(18-21-6-8-22(28)9-7-21)26(33)19-32(24-10-11-24)37(35,36)25-12-4-20(2)5-13-25/h4-9,12-13,23-24H,3,10-11,14-19H2,1-2H3,(H,29,34).
What are the key properties of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide?
4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 46108443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).