[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate

C35H37N5O6S — CID 70000382

IUPAC[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate
SMILESCN1CCC(OC(=O)N=C(N)c2cccc(CN(Cc3ccccc3)C(=O)Oc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C35H37N5O6S/c1-39-20-18-30(19-21-39)45-34(41)38-33(36)28-11-7-10-26(22-28)24-40(23-25-8-3-2-4-9-25)35(42)46-29-16-14-27(15-17-29)31-12-5-6-13-32(31)47(37,43)44/h2-17,22,30H,18-21,23-24H2,1H3,(H2,36,38,41)(H2,37,43,44)
InChIKeyRUZGIVUEQMOLOH-UHFFFAOYSA-N
MW655.78 g/mol
LogP5.14
Rot. Bonds9

About [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate

[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate (PubChem CID 70000382) has the molecular formula C35H37N5O6S and a molecular weight of 655.78 g/mol. Its IUPAC name is [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate
PubChem CID70000382
Molecular FormulaC35H37N5O6S
Molecular Weight655.78 g/mol
Exact Mass655.25
IUPAC Name[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate
SMILESCN1CCC(OC(=O)N=C(N)c2cccc(CN(Cc3ccccc3)C(=O)Oc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C35H37N5O6S/c1-39-20-18-30(19-21-39)45-34(41)38-33(36)28-11-7-10-26(22-28)24-40(23-25-8-3-2-4-9-25)35(42)46-29-16-14-27(15-17-29)31-12-5-6-13-32(31)47(37,43)44/h2-17,22,30H,18-21,23-24H2,1H3,(H2,36,38,41)(H2,37,43,44)
InChIKeyRUZGIVUEQMOLOH-UHFFFAOYSA-N
XLogP5.14
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.14
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 [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate?
The IUPAC name of [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate (CID 70000382) is [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate.
What is the SMILES notation for [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate?
The canonical SMILES for [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate is CN1CCC(OC(=O)N=C(N)c2cccc(CN(Cc3ccccc3)C(=O)Oc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2)CC1.
What is the InChIKey of [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate?
The InChIKey is RUZGIVUEQMOLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6S/c1-39-20-18-30(19-21-39)45-34(41)38-33(36)28-11-7-10-26(22-28)24-40(23-25-8-3-2-4-9-25)35(42)46-29-16-14-27(15-17-29)31-12-5-6-13-32(31)47(37,43)44/h2-17,22,30H,18-21,23-24H2,1H3,(H2,36,38,41)(H2,37,43,44).
What are the key properties of [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate?
[4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate has a molecular weight of 655.78 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-sulfamoylphenyl)phenyl] N-benzyl-N-[[3-[N'-(1-methylpiperidin-4-yl)oxycarbonylcarbamimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 70000382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).