1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C21H37N3O3S — CID 10716582

IUPAC1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCC(C)N(C(C)CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H37N3O3S/c1-9-16(7)24(17(8)10-2)28(26,27)23-21(25)22-20-18(14(3)4)12-11-13-19(20)15(5)6/h11-17H,9-10H2,1-8H3,(H2,22,23,25)
InChIKeyXYIOCAJWRXXRJX-UHFFFAOYSA-N
MW411.61 g/mol
LogP5.20
Rot. Bonds9

About 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10716582) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10716582
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC Name1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCC(C)N(C(C)CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H37N3O3S/c1-9-16(7)24(17(8)10-2)28(26,27)23-21(25)22-20-18(14(3)4)12-11-13-19(20)15(5)6/h11-17H,9-10H2,1-8H3,(H2,22,23,25)
InChIKeyXYIOCAJWRXXRJX-UHFFFAOYSA-N
XLogP5.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10716582) is 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCC(C)N(C(C)CC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is XYIOCAJWRXXRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-9-16(7)24(17(8)10-2)28(26,27)23-21(25)22-20-18(14(3)4)12-11-13-19(20)15(5)6/h11-17H,9-10H2,1-8H3,(H2,22,23,25).
What are the key properties of 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 411.61 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(butan-2-yl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10716582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).