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

C30H28Cl2N4O4S — CID 134227798

IUPACtert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\Cc1cnc(-c2cccc(Cl)c2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28Cl2N4O4S/c1-30(2,3)40-29(37)35-28(36-41(38,39)25-10-5-4-6-11-25)34-19-20-16-26(21-12-14-23(31)15-13-21)27(33-18-20)22-8-7-9-24(32)17-22/h4-18H,19H2,1-3H3,(H2,34,35,36,37)
InChIKeyCDHGRKOXWMDANJ-UHFFFAOYSA-N
MW611.55 g/mol
LogP7.08
Rot. Bonds6

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

tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate (PubChem CID 134227798) has the molecular formula C30H28Cl2N4O4S and a molecular weight of 611.55 g/mol. Its IUPAC name is tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
PubChem CID134227798
Molecular FormulaC30H28Cl2N4O4S
Molecular Weight611.55 g/mol
Exact Mass610.12
IUPAC Nametert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\Cc1cnc(-c2cccc(Cl)c2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28Cl2N4O4S/c1-30(2,3)40-29(37)35-28(36-41(38,39)25-10-5-4-6-11-25)34-19-20-16-26(21-12-14-23(31)15-13-21)27(33-18-20)22-8-7-9-24(32)17-22/h4-18H,19H2,1-3H3,(H2,34,35,36,37)
InChIKeyCDHGRKOXWMDANJ-UHFFFAOYSA-N
XLogP7.08
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100
tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
CID 142418414
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703
tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
CID 134228076
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 138677928
1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 163472176
1-(benzenesulfonamido)-1-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]urea
CID 138677887

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate (CID 134227798) is tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\Cc1cnc(-c2cccc(Cl)c2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The InChIKey is CDHGRKOXWMDANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4S/c1-30(2,3)40-29(37)35-28(36-41(38,39)25-10-5-4-6-11-25)34-19-20-16-26(21-12-14-23(31)15-13-21)27(33-18-20)22-8-7-9-24(32)17-22/h4-18H,19H2,1-3H3,(H2,34,35,36,37).
What are the key properties of tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate has a molecular weight of 611.55 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 134227798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).