1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide

C28H27ClFN3O4S — CID 24916957

IUPAC1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide
SMILESCCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1
InChIInChI=1S/C28H27ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-16,18H,3-4,17H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyPNODITLVPYNLBK-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.13
Rot. Bonds9

About 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide

1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide (PubChem CID 24916957) has the molecular formula C28H27ClFN3O4S and a molecular weight of 556.06 g/mol. Its IUPAC name is 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide.

Molecular Properties

Compound Name1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide
PubChem CID24916957
Molecular FormulaC28H27ClFN3O4S
Molecular Weight556.06 g/mol
Exact Mass555.14
IUPAC Name1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide
SMILESCCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1
InChIInChI=1S/C28H27ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-16,18H,3-4,17H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyPNODITLVPYNLBK-UHFFFAOYSA-N
XLogP6.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide?
The IUPAC name of 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide (CID 24916957) is 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide.
What is the SMILES notation for 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide?
The canonical SMILES for 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide is CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1.
What is the InChIKey of 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide?
The InChIKey is PNODITLVPYNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-16,18H,3-4,17H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide?
1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide has a molecular weight of 556.06 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide is sourced from PubChem (CID 24916957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).