N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide

C29H47N5O4S — CID 10231361

IUPACN-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
SMILESCCCCCCCCN1CCN(c2ccc(S(=O)(=O)NC3CCC(C(N)C(=O)N4CCCC4)CC3)cc2)C1=O
InChIInChI=1S/C29H47N5O4S/c1-2-3-4-5-6-7-20-33-21-22-34(29(33)36)25-14-16-26(17-15-25)39(37,38)31-24-12-10-23(11-13-24)27(30)28(35)32-18-8-9-19-32/h14-17,23-24,27,31H,2-13,18-22,30H2,1H3
InChIKeyFLILYMGLOLWVFQ-UHFFFAOYSA-N
MW561.79 g/mol
LogP4.08
Rot. Bonds13

About N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide

N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide (PubChem CID 10231361) has the molecular formula C29H47N5O4S and a molecular weight of 561.79 g/mol. Its IUPAC name is N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
PubChem CID10231361
Molecular FormulaC29H47N5O4S
Molecular Weight561.79 g/mol
Exact Mass561.33
IUPAC NameN-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
SMILESCCCCCCCCN1CCN(c2ccc(S(=O)(=O)NC3CCC(C(N)C(=O)N4CCCC4)CC3)cc2)C1=O
InChIInChI=1S/C29H47N5O4S/c1-2-3-4-5-6-7-20-33-21-22-34(29(33)36)25-14-16-26(17-15-25)39(37,38)31-24-12-10-23(11-13-24)27(30)28(35)32-18-8-9-19-32/h14-17,23-24,27,31H,2-13,18-22,30H2,1H3
InChIKeyFLILYMGLOLWVFQ-UHFFFAOYSA-N
XLogP4.08
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.79
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide (CID 10231361) is N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide is CCCCCCCCN1CCN(c2ccc(S(=O)(=O)NC3CCC(C(N)C(=O)N4CCCC4)CC3)cc2)C1=O.
What is the InChIKey of N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The InChIKey is FLILYMGLOLWVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O4S/c1-2-3-4-5-6-7-20-33-21-22-34(29(33)36)25-14-16-26(17-15-25)39(37,38)31-24-12-10-23(11-13-24)27(30)28(35)32-18-8-9-19-32/h14-17,23-24,27,31H,2-13,18-22,30H2,1H3.
What are the key properties of N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide has a molecular weight of 561.79 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 10231361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).