1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea

C21H20N4O6S2 — CID 19607159

IUPAC1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1NC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N4O6S2/c1-15-12-13-16(22-20(26)24-32(28,29)17-8-4-2-5-9-17)14-19(15)23-21(27)25-33(30,31)18-10-6-3-7-11-18/h2-14H,1H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyFERFXVXPYXKQKP-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.02
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea

1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea (PubChem CID 19607159) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
PubChem CID19607159
Molecular FormulaC21H20N4O6S2
Molecular Weight488.55 g/mol
Exact Mass488.08
IUPAC Name1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1NC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N4O6S2/c1-15-12-13-16(22-20(26)24-32(28,29)17-8-4-2-5-9-17)14-19(15)23-21(27)25-33(30,31)18-10-6-3-7-11-18/h2-14H,1H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyFERFXVXPYXKQKP-UHFFFAOYSA-N
XLogP3.02
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[3-[(4-benzamidophenyl)sulfonylcarbamoylamino]-4-methylphenyl]carbamoylsulfamoyl]phenyl]benzamide
CID 139878369
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190
1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea
CID 19607163
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
CID 119282611
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
N-[3-(benzenesulfonamido)-4-methylphenyl]-4-methylbenzamide
CID 55705717
1-(benzenesulfonyl)-3-(2-methylquinolin-4-yl)urea
CID 21177304
N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
CID 21364805
4-(difluoromethylsulfonyl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700509
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea?
The IUPAC name of 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea (CID 19607159) is 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea is Cc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1NC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea?
The InChIKey is FERFXVXPYXKQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-15-12-13-16(22-20(26)24-32(28,29)17-8-4-2-5-9-17)14-19(15)23-21(27)25-33(30,31)18-10-6-3-7-11-18/h2-14H,1H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea?
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea has a molecular weight of 488.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea is sourced from PubChem (CID 19607159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).