1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea

C34H53ClN6O3S — CID 22957705

IUPAC1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1
InChIInChI=1S/C34H53ClN6O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-26-45(43,44)39-28-24-25-29(35)30(27-28)36-33(42)37-38-34-40(5-2)31-22-19-20-23-32(31)41(34)6-3/h19-20,22-25,27,39H,4-18,21,26H2,1-3H3,(H2,36,37,42)
InChIKeyNZXSNGOSJXANAI-UHFFFAOYSA-N
MW661.36 g/mol
LogP9.00
Rot. Bonds21

About 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea

1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea (PubChem CID 22957705) has the molecular formula C34H53ClN6O3S and a molecular weight of 661.36 g/mol. Its IUPAC name is 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
PubChem CID22957705
Molecular FormulaC34H53ClN6O3S
Molecular Weight661.36 g/mol
Exact Mass660.36
IUPAC Name1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1
InChIInChI=1S/C34H53ClN6O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-26-45(43,44)39-28-24-25-29(35)30(27-28)36-33(42)37-38-34-40(5-2)31-22-19-20-23-32(31)41(34)6-3/h19-20,22-25,27,39H,4-18,21,26H2,1-3H3,(H2,36,37,42)
InChIKeyNZXSNGOSJXANAI-UHFFFAOYSA-N
XLogP9.00
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.36
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 59042808
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide
CID 20580508
1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 20580372
N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
CID 88814911
3-(octylsulfonylamino)benzoic acid
CID 152726076
N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
CID 54098931
hexadecylperoxyperoxy N-[4-chloro-3-(methylcarbamoylamino)phenyl]sulfamate
CID 54366900
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate
CID 91130625
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea?
The IUPAC name of 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea (CID 22957705) is 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea.
What is the SMILES notation for 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea?
The canonical SMILES for 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.
What is the InChIKey of 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea?
The InChIKey is NZXSNGOSJXANAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53ClN6O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-26-45(43,44)39-28-24-25-29(35)30(27-28)36-33(42)37-38-34-40(5-2)31-22-19-20-23-32(31)41(34)6-3/h19-20,22-25,27,39H,4-18,21,26H2,1-3H3,(H2,36,37,42).
What are the key properties of 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea?
1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea has a molecular weight of 661.36 g/mol, XLogP of 9.00, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea is sourced from PubChem (CID 22957705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).