cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate

C24H35ClFN3O5S — CID 163484743

IUPACcyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate
SMILESCC(C)/C=C(/NC(=O)OCC1CCCCC1)C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C24H35ClFN3O5S/c1-17(2)14-21(29-24(31)34-16-18-8-4-3-5-9-18)23(30)27-12-6-7-13-28-35(32,33)22-11-10-19(26)15-20(22)25/h10-11,14-15,17-18,28H,3-9,12-13,16H2,1-2H3,(H,27,30)(H,29,31)/b21-14+
InChIKeyCHPVPMVOLVSKTH-KGENOOAVSA-N
MW532.08 g/mol
LogP4.50
Rot. Bonds12

About cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate

cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate (PubChem CID 163484743) has the molecular formula C24H35ClFN3O5S and a molecular weight of 532.08 g/mol. Its IUPAC name is cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate
PubChem CID163484743
Molecular FormulaC24H35ClFN3O5S
Molecular Weight532.08 g/mol
Exact Mass531.20
IUPAC Namecyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate
SMILESCC(C)/C=C(/NC(=O)OCC1CCCCC1)C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C24H35ClFN3O5S/c1-17(2)14-21(29-24(31)34-16-18-8-4-3-5-9-18)23(30)27-12-6-7-13-28-35(32,33)22-11-10-19(26)15-20(22)25/h10-11,14-15,17-18,28H,3-9,12-13,16H2,1-2H3,(H,27,30)(H,29,31)/b21-14+
InChIKeyCHPVPMVOLVSKTH-KGENOOAVSA-N
XLogP4.50
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate?
The IUPAC name of cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate (CID 163484743) is cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate is CC(C)/C=C(/NC(=O)OCC1CCCCC1)C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate?
The InChIKey is CHPVPMVOLVSKTH-KGENOOAVSA-N. The full InChI is InChI=1S/C24H35ClFN3O5S/c1-17(2)14-21(29-24(31)34-16-18-8-4-3-5-9-18)23(30)27-12-6-7-13-28-35(32,33)22-11-10-19(26)15-20(22)25/h10-11,14-15,17-18,28H,3-9,12-13,16H2,1-2H3,(H,27,30)(H,29,31)/b21-14+.
What are the key properties of cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate?
cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate has a molecular weight of 532.08 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate is sourced from PubChem (CID 163484743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).