tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate

C30H28Cl2N4O4S — CID 138677928

IUPACtert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N(/C(N)=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28Cl2N4O4S/c1-30(2,3)40-29(37)36(41(38,39)23-9-5-4-6-10-23)28(33)35-19-20-17-25(24-11-7-8-12-26(24)32)27(34-18-20)21-13-15-22(31)16-14-21/h4-18H,19H2,1-3H3,(H2,33,35)
InChIKeyPUDMURJIVMWIFB-UHFFFAOYSA-N
MW611.55 g/mol
LogP7.16
Rot. Bonds6

About tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate

tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate (PubChem CID 138677928) has the molecular formula C30H28Cl2N4O4S and a molecular weight of 611.55 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
PubChem CID138677928
Molecular FormulaC30H28Cl2N4O4S
Molecular Weight611.55 g/mol
Exact Mass610.12
IUPAC Nametert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N(/C(N)=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28Cl2N4O4S/c1-30(2,3)40-29(37)36(41(38,39)23-9-5-4-6-10-23)28(33)35-19-20-17-25(24-11-7-8-12-26(24)32)27(34-18-20)21-13-15-22(31)16-14-21/h4-18H,19H2,1-3H3,(H2,33,35)
InChIKeyPUDMURJIVMWIFB-UHFFFAOYSA-N
XLogP7.16
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100
1-(benzenesulfonamido)-1-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]urea
CID 138677887
2-[2-(4-chlorophenyl)-5-propyl-3-pyridinyl]benzenesulfonamide
CID 173207449
tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
CID 134228076
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
CID 134227711
2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227618
1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
CID 134227859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate (CID 138677928) is tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N(/C(N)=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
The InChIKey is PUDMURJIVMWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4S/c1-30(2,3)40-29(37)36(41(38,39)23-9-5-4-6-10-23)28(33)35-19-20-17-25(24-11-7-8-12-26(24)32)27(34-18-20)21-13-15-22(31)16-14-21/h4-18H,19H2,1-3H3,(H2,33,35).
What are the key properties of tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate?
tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate has a molecular weight of 611.55 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 138677928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).