1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea

C29H24N4O6S2 — CID 19607163

IUPAC1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2cccc3ccccc23)cc1NC(=O)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C29H24N4O6S2/c1-19-16-17-22(30-28(34)32-40(36,37)26-14-6-10-20-8-2-4-12-23(20)26)18-25(19)31-29(35)33-41(38,39)27-15-7-11-21-9-3-5-13-24(21)27/h2-18H,1H3,(H2,30,32,34)(H2,31,33,35)
InChIKeySRUCJGYYBBEXLT-UHFFFAOYSA-N
MW588.67 g/mol
LogP5.32
Rot. Bonds6

About 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea

1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea (PubChem CID 19607163) has the molecular formula C29H24N4O6S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea.

Molecular Properties

Compound Name1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea
PubChem CID19607163
Molecular FormulaC29H24N4O6S2
Molecular Weight588.67 g/mol
Exact Mass588.11
IUPAC Name1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2cccc3ccccc23)cc1NC(=O)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C29H24N4O6S2/c1-19-16-17-22(30-28(34)32-40(36,37)26-14-6-10-20-8-2-4-12-23(20)26)18-25(19)31-29(35)33-41(38,39)27-15-7-11-21-9-3-5-13-24(21)27/h2-18H,1H3,(H2,30,32,34)(H2,31,33,35)
InChIKeySRUCJGYYBBEXLT-UHFFFAOYSA-N
XLogP5.32
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-naphthalen-1-ylsulfonyl-3-[4-[[4-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 23176149
N-[4-[[3-[(4-benzamidophenyl)sulfonylcarbamoylamino]-4-methylphenyl]carbamoylsulfamoyl]phenyl]benzamide
CID 139878369
1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
1-naphthalen-1-yl-3-[3-[[4-[4-[[3-(naphthalen-1-ylcarbamoylamino)phenyl]sulfonylcarbamoylamino]phenoxy]phenyl]carbamoylsulfamoyl]phenyl]urea
CID 139806277
N-methyl-3-[(2-methylphenyl)sulfonylcarbamoylamino]benzamide
CID 22564924
N-(4-methyl-3-pyridinyl)naphthalene-1-sulfonamide
CID 115685376
N-butyl-3-[(2-methylphenyl)sulfonylcarbamoylamino]benzamide
CID 22564745

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea?
The IUPAC name of 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea (CID 19607163) is 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea.
What is the SMILES notation for 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea?
The canonical SMILES for 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea is Cc1ccc(NC(=O)NS(=O)(=O)c2cccc3ccccc23)cc1NC(=O)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea?
The InChIKey is SRUCJGYYBBEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6S2/c1-19-16-17-22(30-28(34)32-40(36,37)26-14-6-10-20-8-2-4-12-23(20)26)18-25(19)31-29(35)33-41(38,39)27-15-7-11-21-9-3-5-13-24(21)27/h2-18H,1H3,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea?
1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea has a molecular weight of 588.67 g/mol, XLogP of 5.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea is sourced from PubChem (CID 19607163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).