1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea

C19H23ClN4O5S — CID 47081847

IUPAC1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23ClN4O5S/c1-3-13-8-9-17(20)16(4-2)18(13)23-19(25)21-10-11-22-30(28,29)15-7-5-6-14(12-15)24(26)27/h5-9,12,22H,3-4,10-11H2,1-2H3,(H2,21,23,25)
InChIKeyIZWLMDSRIJIAJZ-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.47
Rot. Bonds9

About 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea

1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea (PubChem CID 47081847) has the molecular formula C19H23ClN4O5S and a molecular weight of 454.94 g/mol. Its IUPAC name is 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea
PubChem CID47081847
Molecular FormulaC19H23ClN4O5S
Molecular Weight454.94 g/mol
Exact Mass454.11
IUPAC Name1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23ClN4O5S/c1-3-13-8-9-17(20)16(4-2)18(13)23-19(25)21-10-11-22-30(28,29)15-7-5-6-14(12-15)24(26)27/h5-9,12,22H,3-4,10-11H2,1-2H3,(H2,21,23,25)
InChIKeyIZWLMDSRIJIAJZ-UHFFFAOYSA-N
XLogP3.47
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-(3-chloro-2,6-diethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 2448170
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111359375
[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 41219983
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
CID 109452697
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119755146
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111957312
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea (CID 47081847) is 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea is CCc1ccc(Cl)c(CC)c1NC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea?
The InChIKey is IZWLMDSRIJIAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5S/c1-3-13-8-9-17(20)16(4-2)18(13)23-19(25)21-10-11-22-30(28,29)15-7-5-6-14(12-15)24(26)27/h5-9,12,22H,3-4,10-11H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea?
1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea has a molecular weight of 454.94 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,6-diethylphenyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 47081847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).