1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea

C27H32N8O8S — CID 136777572

IUPAC1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H32N8O8S/c1-20-2-12-25(13-3-20)44(42,43)30-16-19-33(17-14-28-26(36)31-21-4-8-23(9-5-21)34(38)39)18-15-29-27(37)32-22-6-10-24(11-7-22)35(40)41/h2-13,30H,14-19H2,1H3,(H2,28,31,36)(H2,29,32,37)
InChIKeyDCJSETLWFXKZNC-UHFFFAOYSA-N
MW628.67 g/mol
LogP3.04
Rot. Bonds15

About 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea

1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea (PubChem CID 136777572) has the molecular formula C27H32N8O8S and a molecular weight of 628.67 g/mol. Its IUPAC name is 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
PubChem CID136777572
Molecular FormulaC27H32N8O8S
Molecular Weight628.67 g/mol
Exact Mass628.21
IUPAC Name1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H32N8O8S/c1-20-2-12-25(13-3-20)44(42,43)30-16-19-33(17-14-28-26(36)31-21-4-8-23(9-5-21)34(38)39)18-15-29-27(37)32-22-6-10-24(11-7-22)35(40)41/h2-13,30H,14-19H2,1H3,(H2,28,31,36)(H2,29,32,37)
InChIKeyDCJSETLWFXKZNC-UHFFFAOYSA-N
XLogP3.04
TPSA217.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
CID 10951412
1-(4-bromophenyl)-3-[[(4-methylphenyl)sulfonylamino]methyl]urea
CID 19133960
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
N-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
CID 88938847

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea (CID 136777572) is 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea is Cc1ccc(S(=O)(=O)NCCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is DCJSETLWFXKZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O8S/c1-20-2-12-25(13-3-20)44(42,43)30-16-19-33(17-14-28-26(36)31-21-4-8-23(9-5-21)34(38)39)18-15-29-27(37)32-22-6-10-24(11-7-22)35(40)41/h2-13,30H,14-19H2,1H3,(H2,28,31,36)(H2,29,32,37).
What are the key properties of 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea?
1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 628.67 g/mol, XLogP of 3.04, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 136777572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).