N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide

C32H26Cl2N4O3S2 — CID 58553034

IUPACN,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)c3)C2=S)cc1Cl
InChIInChI=1S/C32H26Cl2N4O3S2/c1-32(2)30(39)37(24-15-17-28(35-3)27(34)18-24)31(42)38(32)25-14-16-26(33)29(19-25)43(40,41)36(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-19H,20-21H2,1-2H3
InChIKeySLZFDSTUTBNTLV-UHFFFAOYSA-N
MW649.63 g/mol
LogP7.85
Rot. Bonds8

About N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide

N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (PubChem CID 58553034) has the molecular formula C32H26Cl2N4O3S2 and a molecular weight of 649.63 g/mol. Its IUPAC name is N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
PubChem CID58553034
Molecular FormulaC32H26Cl2N4O3S2
Molecular Weight649.63 g/mol
Exact Mass648.08
IUPAC NameN,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)c3)C2=S)cc1Cl
InChIInChI=1S/C32H26Cl2N4O3S2/c1-32(2)30(39)37(24-15-17-28(35-3)27(34)18-24)31(42)38(32)25-14-16-26(33)29(19-25)43(40,41)36(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-19H,20-21H2,1-2H3
InChIKeySLZFDSTUTBNTLV-UHFFFAOYSA-N
XLogP7.85
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (CID 58553034) is N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)c3)C2=S)cc1Cl.
What is the InChIKey of N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The InChIKey is SLZFDSTUTBNTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2N4O3S2/c1-32(2)30(39)37(24-15-17-28(35-3)27(34)18-24)31(42)38(32)25-14-16-26(33)29(19-25)43(40,41)36(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-19H,20-21H2,1-2H3.
What are the key properties of N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide has a molecular weight of 649.63 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 58553034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).