1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea

C22H31FN4O3S — CID 42816891

IUPAC1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H31FN4O3S/c1-6-24-22(28)25-19-9-12-21(26(4)5)17(13-19)15-27(14-16(2)3)31(29,30)20-10-7-18(23)8-11-20/h7-13,16H,6,14-15H2,1-5H3,(H2,24,25,28)
InChIKeyRVYDAHJGAJZQKT-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.88
Rot. Bonds9

About 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea

1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea (PubChem CID 42816891) has the molecular formula C22H31FN4O3S and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
PubChem CID42816891
Molecular FormulaC22H31FN4O3S
Molecular Weight450.58 g/mol
Exact Mass450.21
IUPAC Name1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H31FN4O3S/c1-6-24-22(28)25-19-9-12-21(26(4)5)17(13-19)15-27(14-16(2)3)31(29,30)20-10-7-18(23)8-11-20/h7-13,16H,6,14-15H2,1-5H3,(H2,24,25,28)
InChIKeyRVYDAHJGAJZQKT-UHFFFAOYSA-N
XLogP3.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93129109
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
N-butan-2-yl-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]propanamide
CID 24718395
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
CID 83283202
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea (CID 42816891) is 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(N(C)C)c(CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea?
The InChIKey is RVYDAHJGAJZQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3S/c1-6-24-22(28)25-19-9-12-21(26(4)5)17(13-19)15-27(14-16(2)3)31(29,30)20-10-7-18(23)8-11-20/h7-13,16H,6,14-15H2,1-5H3,(H2,24,25,28).
What are the key properties of 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea?
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea has a molecular weight of 450.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea is sourced from PubChem (CID 42816891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).