N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide

C24H32N2O4S4 — CID 21436541

IUPACN-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(SSN(C1CCCC1)S(=O)(=O)Cc1ccccc1)C1CCCC1
InChIInChI=1S/C24H32N2O4S4/c27-33(28,19-21-11-3-1-4-12-21)25(23-15-7-8-16-23)31-32-26(24-17-9-10-18-24)34(29,30)20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2
InChIKeyQMOLNGNKOCJCCA-UHFFFAOYSA-N
MW540.80 g/mol
LogP5.75
Rot. Bonds11

About N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide

N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide (PubChem CID 21436541) has the molecular formula C24H32N2O4S4 and a molecular weight of 540.80 g/mol. Its IUPAC name is N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide
PubChem CID21436541
Molecular FormulaC24H32N2O4S4
Molecular Weight540.80 g/mol
Exact Mass540.12
IUPAC NameN-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(SSN(C1CCCC1)S(=O)(=O)Cc1ccccc1)C1CCCC1
InChIInChI=1S/C24H32N2O4S4/c27-33(28,19-21-11-3-1-4-12-21)25(23-15-7-8-16-23)31-32-26(24-17-9-10-18-24)34(29,30)20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2
InChIKeyQMOLNGNKOCJCCA-UHFFFAOYSA-N
XLogP5.75
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide (CID 21436541) is N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)N(SSN(C1CCCC1)S(=O)(=O)Cc1ccccc1)C1CCCC1.
What is the InChIKey of N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide?
The InChIKey is QMOLNGNKOCJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S4/c27-33(28,19-21-11-3-1-4-12-21)25(23-15-7-8-16-23)31-32-26(24-17-9-10-18-24)34(29,30)20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2.
What are the key properties of N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide?
N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide has a molecular weight of 540.80 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[benzylsulfonyl(cyclopentyl)amino]disulfanyl]-N-cyclopentyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 21436541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).