1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea

C25H36N4O6S2 — CID 67851711

IUPAC1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea
SMILESCCCCCS(=O)(=O)N(C(N)=O)c1ccc(Cc2ccc(N(C(N)=O)S(=O)(=O)CCCCC)cc2)cc1
InChIInChI=1S/C25H36N4O6S2/c1-3-5-7-17-36(32,33)28(24(26)30)22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29(25(27)31)37(34,35)18-8-6-4-2/h9-16H,3-8,17-19H2,1-2H3,(H2,26,30)(H2,27,31)
InChIKeyWBAUJMOVXXPDEB-UHFFFAOYSA-N
MW552.72 g/mol
LogP4.09
Rot. Bonds14

About 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea

1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea (PubChem CID 67851711) has the molecular formula C25H36N4O6S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea.

Molecular Properties

Compound Name1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea
PubChem CID67851711
Molecular FormulaC25H36N4O6S2
Molecular Weight552.72 g/mol
Exact Mass552.21
IUPAC Name1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea
SMILESCCCCCS(=O)(=O)N(C(N)=O)c1ccc(Cc2ccc(N(C(N)=O)S(=O)(=O)CCCCC)cc2)cc1
InChIInChI=1S/C25H36N4O6S2/c1-3-5-7-17-36(32,33)28(24(26)30)22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29(25(27)31)37(34,35)18-8-6-4-2/h9-16H,3-8,17-19H2,1-2H3,(H2,26,30)(H2,27,31)
InChIKeyWBAUJMOVXXPDEB-UHFFFAOYSA-N
XLogP4.09
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 21226368
ethyl N-(4-propylphenyl)-N-propylsulfonylcarbamate
CID 58658653
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
N,N-diaminopentane-1-sulfonamide
CID 88729680
1-[4-[[4-[carbamoyl-[3-(diethylamino)propyl]amino]phenyl]methyl]phenyl]-1-[3-(diethylamino)propyl]urea
CID 101304136
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
4-[butylsulfonyl(methyl)amino]benzoic acid
CID 104698261
4-[butylsulfonyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979355
1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
CID 70039834
1-methylsulfonyl-1-phenylurea
CID 67458693
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea?
The IUPAC name of 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea (CID 67851711) is 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea.
What is the SMILES notation for 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea?
The canonical SMILES for 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea is CCCCCS(=O)(=O)N(C(N)=O)c1ccc(Cc2ccc(N(C(N)=O)S(=O)(=O)CCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea?
The InChIKey is WBAUJMOVXXPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6S2/c1-3-5-7-17-36(32,33)28(24(26)30)22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29(25(27)31)37(34,35)18-8-6-4-2/h9-16H,3-8,17-19H2,1-2H3,(H2,26,30)(H2,27,31).
What are the key properties of 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea?
1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea has a molecular weight of 552.72 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea is sourced from PubChem (CID 67851711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).