1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea

C25H37N5O3S — CID 93018912

IUPAC1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCN(CC)CC2)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C25H37N5O3S/c1-4-6-14-26-25(31)27-22-12-13-23(30-17-15-29(5-2)16-18-30)24(19-22)34(32,33)28-20(3)21-10-8-7-9-11-21/h7-13,19-20,28H,4-6,14-18H2,1-3H3,(H2,26,27,31)/t20-/m1/s1
InChIKeyOWIAGUVIWBZRFG-HXUWFJFHSA-N
MW487.67 g/mol
LogP3.79
Rot. Bonds10

About 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea

1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea (PubChem CID 93018912) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea
PubChem CID93018912
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC Name1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCN(CC)CC2)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C25H37N5O3S/c1-4-6-14-26-25(31)27-22-12-13-23(30-17-15-29(5-2)16-18-30)24(19-22)34(32,33)28-20(3)21-10-8-7-9-11-21/h7-13,19-20,28H,4-6,14-18H2,1-3H3,(H2,26,27,31)/t20-/m1/s1
InChIKeyOWIAGUVIWBZRFG-HXUWFJFHSA-N
XLogP3.79
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 93018756
N-[4-(4-ethylpiperazin-1-yl)-3-(1-phenylethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 46110278
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide
CID 98422925
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394959
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
CID 46110405
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248
2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide
CID 46110417
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea (CID 93018912) is 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea is CCCCNC(=O)Nc1ccc(N2CCN(CC)CC2)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea?
The InChIKey is OWIAGUVIWBZRFG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H37N5O3S/c1-4-6-14-26-25(31)27-22-12-13-23(30-17-15-29(5-2)16-18-30)24(19-22)34(32,33)28-20(3)21-10-8-7-9-11-21/h7-13,19-20,28H,4-6,14-18H2,1-3H3,(H2,26,27,31)/t20-/m1/s1.
What are the key properties of 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea?
1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea has a molecular weight of 487.67 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 93018912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).