2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C31H34ClF2N3O4S — CID 42880615

IUPAC2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClF2N3O4S/c1-22(2)19-36(42(40,41)29-12-8-25(32)9-13-29)21-30(38)37(20-23-6-10-26(33)11-7-23)28-14-16-35(17-15-28)31(39)24-4-3-5-27(34)18-24/h3-13,18,22,28H,14-17,19-21H2,1-2H3
InChIKeyTUUXQVNBFGATJW-UHFFFAOYSA-N
MW618.15 g/mol
LogP5.60
Rot. Bonds10

About 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 42880615) has the molecular formula C31H34ClF2N3O4S and a molecular weight of 618.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID42880615
Molecular FormulaC31H34ClF2N3O4S
Molecular Weight618.15 g/mol
Exact Mass617.19
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClF2N3O4S/c1-22(2)19-36(42(40,41)29-12-8-25(32)9-13-29)21-30(38)37(20-23-6-10-26(33)11-7-23)28-14-16-35(17-15-28)31(39)24-4-3-5-27(34)18-24/h3-13,18,22,28H,14-17,19-21H2,1-2H3
InChIKeyTUUXQVNBFGATJW-UHFFFAOYSA-N
XLogP5.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 42880615) is 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(C)CN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is TUUXQVNBFGATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N3O4S/c1-22(2)19-36(42(40,41)29-12-8-25(32)9-13-29)21-30(38)37(20-23-6-10-26(33)11-7-23)28-14-16-35(17-15-28)31(39)24-4-3-5-27(34)18-24/h3-13,18,22,28H,14-17,19-21H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 618.15 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42880615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).