1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea

C22H30N4O6S2 — CID 24968649

IUPAC1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C22H30N4O6S2/c1-17-9-7-11-19(15-17)33(29,30)25-21(27)23-13-5-3-4-6-14-24-22(28)26-34(31,32)20-12-8-10-18(2)16-20/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyJEYYWGCOZYHPDV-UHFFFAOYSA-N
MW510.64 g/mol
LogP2.54
Rot. Bonds11

About 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea

1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea (PubChem CID 24968649) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea
PubChem CID24968649
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Name1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C22H30N4O6S2/c1-17-9-7-11-19(15-17)33(29,30)25-21(27)23-13-5-3-4-6-14-24-22(28)26-34(31,32)20-12-8-10-18(2)16-20/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyJEYYWGCOZYHPDV-UHFFFAOYSA-N
XLogP2.54
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea (CID 24968649) is 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea is Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea?
The InChIKey is JEYYWGCOZYHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-17-9-7-11-19(15-17)33(29,30)25-21(27)23-13-5-3-4-6-14-24-22(28)26-34(31,32)20-12-8-10-18(2)16-20/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea?
1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea has a molecular weight of 510.64 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hexyl]urea is sourced from PubChem (CID 24968649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).