[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate

C26H38N4O4S — CID 175075346

IUPAC[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C26H38N4O4S/c1-26(2,3)24(18-34-25(27)31)30-35(32,33)21-14-15-22(29-20-12-8-5-9-13-20)23(16-21)28-17-19-10-6-4-7-11-19/h4,6-7,10-11,14-16,20,24,28-30H,5,8-9,12-13,17-18H2,1-3H3,(H2,27,31)
InChIKeyNPGOWZRXWQAERS-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.83
Rot. Bonds10

About [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate

[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate (PubChem CID 175075346) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate
PubChem CID175075346
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C26H38N4O4S/c1-26(2,3)24(18-34-25(27)31)30-35(32,33)21-14-15-22(29-20-12-8-5-9-13-20)23(16-21)28-17-19-10-6-4-7-11-19/h4,6-7,10-11,14-16,20,24,28-30H,5,8-9,12-13,17-18H2,1-3H3,(H2,27,31)
InChIKeyNPGOWZRXWQAERS-UHFFFAOYSA-N
XLogP4.83
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate (CID 175075346) is [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate is CC(C)(C)C(COC(N)=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate?
The InChIKey is NPGOWZRXWQAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-26(2,3)24(18-34-25(27)31)30-35(32,33)21-14-15-22(29-20-12-8-5-9-13-20)23(16-21)28-17-19-10-6-4-7-11-19/h4,6-7,10-11,14-16,20,24,28-30H,5,8-9,12-13,17-18H2,1-3H3,(H2,27,31).
What are the key properties of [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate?
[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate has a molecular weight of 502.68 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175075346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).