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

C22H26N4O6S2 — CID 24964016

IUPAC1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C22H26N4O6S2/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,5-6,13-14H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyDWZMVZLKMIUGLW-UHFFFAOYSA-N
MW506.61 g/mol
LogP1.76
Rot. Bonds8

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

1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea (PubChem CID 24964016) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea
PubChem CID24964016
Molecular FormulaC22H26N4O6S2
Molecular Weight506.61 g/mol
Exact Mass506.13
IUPAC Name1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C22H26N4O6S2/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,5-6,13-14H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyDWZMVZLKMIUGLW-UHFFFAOYSA-N
XLogP1.76
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186
(3-methylphenyl)sulfonylurea
CID 46224904
2,2-dimethyl-N-(3-methylphenyl)sulfonylpropanamide
CID 47130286
1-(3-chlorophenyl)sulfonyl-3-(2-sulfanylethyl)urea
CID 44587907
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475
[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
CID 24963668
1-(3-chlorophenyl)sulfonyl-3-[2-[2-[(3-chlorophenyl)sulfonylcarbamoylamino]ethoxy]ethyl]urea
CID 44587806
1-(benzenesulfonyl)-3-(2-methylsulfonylethyl)urea
CID 54774362
[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
CID 67821982
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea (CID 24964016) is 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea is Cc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea?
The InChIKey is DWZMVZLKMIUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S2/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,5-6,13-14H2,1-2H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea?
1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea has a molecular weight of 506.61 g/mol, XLogP of 1.76, 8 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]hex-3-ynyl]urea is sourced from PubChem (CID 24964016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).