tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate

C31H28ClF3N4O5S — CID 134227598

IUPACtert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\Cc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H28ClF3N4O5S/c1-30(2,3)44-29(40)38-28(39-45(41,42)25-7-5-4-6-8-25)37-19-20-17-26(21-9-13-23(32)14-10-21)27(36-18-20)22-11-15-24(16-12-22)43-31(33,34)35/h4-18H,19H2,1-3H3,(H2,37,38,39,40)
InChIKeyZLFZCZPBEFTLQE-UHFFFAOYSA-N
MW661.10 g/mol
LogP7.33
Rot. Bonds7

About tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate

tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate (PubChem CID 134227598) has the molecular formula C31H28ClF3N4O5S and a molecular weight of 661.10 g/mol. Its IUPAC name is tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate
PubChem CID134227598
Molecular FormulaC31H28ClF3N4O5S
Molecular Weight661.10 g/mol
Exact Mass660.14
IUPAC Nametert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\Cc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H28ClF3N4O5S/c1-30(2,3)44-29(40)38-28(39-45(41,42)25-7-5-4-6-8-25)37-19-20-17-26(21-9-13-23(32)14-10-21)27(36-18-20)22-11-15-24(16-12-22)43-31(33,34)35/h4-18H,19H2,1-3H3,(H2,37,38,39,40)
InChIKeyZLFZCZPBEFTLQE-UHFFFAOYSA-N
XLogP7.33
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.10
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate (CID 134227598) is tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\Cc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The InChIKey is ZLFZCZPBEFTLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O5S/c1-30(2,3)44-29(40)38-28(39-45(41,42)25-7-5-4-6-8-25)37-19-20-17-26(21-9-13-23(32)14-10-21)27(36-18-20)22-11-15-24(16-12-22)43-31(33,34)35/h4-18H,19H2,1-3H3,(H2,37,38,39,40).
What are the key properties of tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate has a molecular weight of 661.10 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 134227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).