[(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid

C35H41BrN2O8S — CID 67252877

IUPAC[(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC1(C(=O)O)c1ccccc1.O=C(ONS(=O)(=O)c1ccccc1Br)C1(c2ccccc2)CCCC1
InChIInChI=1S/C18H18BrNO4S.C17H23NO4/c19-15-10-4-5-11-16(15)25(22,23)20-24-17(21)18(12-6-7-13-18)14-8-2-1-3-9-14;1-16(2,3)22-15(21)18-13-10-7-11-17(13,14(19)20)12-8-5-4-6-9-12/h1-5,8-11,20H,6-7,12-13H2;4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyUKLMMYKXRJOLLK-UHFFFAOYSA-N
MW729.69 g/mol
LogP6.78
Rot. Bonds8

About [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid

[(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 67252877) has the molecular formula C35H41BrN2O8S and a molecular weight of 729.69 g/mol. Its IUPAC name is [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name[(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
PubChem CID67252877
Molecular FormulaC35H41BrN2O8S
Molecular Weight729.69 g/mol
Exact Mass728.18
IUPAC Name[(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC1(C(=O)O)c1ccccc1.O=C(ONS(=O)(=O)c1ccccc1Br)C1(c2ccccc2)CCCC1
InChIInChI=1S/C18H18BrNO4S.C17H23NO4/c19-15-10-4-5-11-16(15)25(22,23)20-24-17(21)18(12-6-7-13-18)14-8-2-1-3-9-14;1-16(2,3)22-15(21)18-13-10-7-11-17(13,14(19)20)12-8-5-4-6-9-12/h1-5,8-11,20H,6-7,12-13H2;4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyUKLMMYKXRJOLLK-UHFFFAOYSA-N
XLogP6.78
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.69
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid 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 [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid (CID 67252877) is [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCCC1(C(=O)O)c1ccccc1.O=C(ONS(=O)(=O)c1ccccc1Br)C1(c2ccccc2)CCCC1.
What is the InChIKey of [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is UKLMMYKXRJOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S.C17H23NO4/c19-15-10-4-5-11-16(15)25(22,23)20-24-17(21)18(12-6-7-13-18)14-8-2-1-3-9-14;1-16(2,3)22-15(21)18-13-10-7-11-17(13,14(19)20)12-8-5-4-6-9-12/h1-5,8-11,20H,6-7,12-13H2;4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid?
[(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 729.69 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromophenyl)sulfonylamino] 1-phenylcyclopentane-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67252877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).