1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea

C20H32N4O5S — CID 11697902

IUPAC1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea
SMILESCCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIInChI=1S/C20H32N4O5S/c1-2-3-4-5-9-14-21-20(25)23-30(28,29)19-15-17(24(26)27)12-13-18(19)22-16-10-7-6-8-11-16/h12-13,15-16,22H,2-11,14H2,1H3,(H2,21,23,25)
InChIKeyGHTUFXSMIMCXKN-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.30
Rot. Bonds11

About 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea

1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea (PubChem CID 11697902) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea.

Molecular Properties

Compound Name1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea
PubChem CID11697902
Molecular FormulaC20H32N4O5S
Molecular Weight440.57 g/mol
Exact Mass440.21
IUPAC Name1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea
SMILESCCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIInChI=1S/C20H32N4O5S/c1-2-3-4-5-9-14-21-20(25)23-30(28,29)19-15-17(24(26)27)12-13-18(19)22-16-10-7-6-8-11-16/h12-13,15-16,22H,2-11,14H2,1H3,(H2,21,23,25)
InChIKeyGHTUFXSMIMCXKN-UHFFFAOYSA-N
XLogP4.30
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-
CID 5312142
Benzenesulfonamide, 2-amino-N-ethyl-5-nitro-N-phenyl-
CID 67001
N-n-hexyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11604299
N-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]-piperidine-1-carboxamide
CID 11647396
N-tert-butyl-N''-[2-(2,6-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11661725
N-n-pentyl-N''-[2-(3, 5-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11662021
BM-567
CID 9866368
BM-613
CID 11676121
2-(Hexylamino)-5-nitrobenzenesulfonamide
CID 44586645
2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155167971
5-Nitro-2-(octylamino)benzenesulfonamide
CID 155168039
2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 155168070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea?
The IUPAC name of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea (CID 11697902) is 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea.
What is the SMILES notation for 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea?
The canonical SMILES for 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea is CCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea?
The InChIKey is GHTUFXSMIMCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-2-3-4-5-9-14-21-20(25)23-30(28,29)19-15-17(24(26)27)12-13-18(19)22-16-10-7-6-8-11-16/h12-13,15-16,22H,2-11,14H2,1H3,(H2,21,23,25).
What are the key properties of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea?
1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea has a molecular weight of 440.57 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-heptylurea is sourced from PubChem (CID 11697902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).