1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

C20H26FN3O3S — CID 11625640

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(25)23-13-15-7-10-18(17(21)11-15)24-28(4,26)27/h5-11,24H,12-13H2,1-4H3,(H2,22,23,25)
InChIKeyIBQOBNDLECMLEW-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.49
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 11625640) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID11625640
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(25)23-13-15-7-10-18(17(21)11-15)24-28(4,26)27/h5-11,24H,12-13H2,1-4H3,(H2,22,23,25)
InChIKeyIBQOBNDLECMLEW-UHFFFAOYSA-N
XLogP3.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
N-[(4-tert-butylphenyl)methyl]-1-[3-fluoro-4-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 57401678
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
2-[4-tert-butyl-2-(trifluoromethyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69404959
1-(bromomethyl)-4-tert-butylbenzene;(4-tert-butylphenyl)methyl N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]carbamodithioate;[3-fluoro-4-(methanesulfonamido)phenyl]methylazanium;molecular hydrogen;chloride
CID 158585556
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
2-(2-bromo-4-tert-butyl-5-fluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 24785186
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 155538186

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (CID 11625640) is 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is IBQOBNDLECMLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(25)23-13-15-7-10-18(17(21)11-15)24-28(4,26)27/h5-11,24H,12-13H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 407.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 11625640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).