N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide

C28H27ClN4O4S — CID 58995161

IUPACN,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)N(CCS(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)C(C)(C)C2=O)cc1Cl
InChIInChI=1S/C28H27ClN4O4S/c1-28(2)26(34)33(23-14-15-25(30-3)24(29)18-23)27(35)32(28)16-17-38(36,37)31(19-21-10-6-4-7-11-21)20-22-12-8-5-9-13-22/h4-15,18H,16-17,19-20H2,1-2H3
InChIKeySBJOLRMKKCILST-UHFFFAOYSA-N
MW551.07 g/mol
LogP5.47
Rot. Bonds9

About N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide

N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide (PubChem CID 58995161) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide
PubChem CID58995161
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC NameN,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)N(CCS(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)C(C)(C)C2=O)cc1Cl
InChIInChI=1S/C28H27ClN4O4S/c1-28(2)26(34)33(23-14-15-25(30-3)24(29)18-23)27(35)32(28)16-17-38(36,37)31(19-21-10-6-4-7-11-21)20-22-12-8-5-9-13-22/h4-15,18H,16-17,19-20H2,1-2H3
InChIKeySBJOLRMKKCILST-UHFFFAOYSA-N
XLogP5.47
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide?
The IUPAC name of N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide (CID 58995161) is N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide.
What is the SMILES notation for N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide?
The canonical SMILES for N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide is [C-]#[N+]c1ccc(N2C(=O)N(CCS(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)C(C)(C)C2=O)cc1Cl.
What is the InChIKey of N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide?
The InChIKey is SBJOLRMKKCILST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-28(2)26(34)33(23-14-15-25(30-3)24(29)18-23)27(35)32(28)16-17-38(36,37)31(19-21-10-6-4-7-11-21)20-22-12-8-5-9-13-22/h4-15,18H,16-17,19-20H2,1-2H3.
What are the key properties of N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide?
N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide has a molecular weight of 551.07 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 58995161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).