1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide

C31H42ClN3O7S2 — CID 159998932

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)cc1C(C)O.Cc1ccc(S(N)(=O)=O)cc1C(C)O
InChIInChI=1S/C22H29ClN2O4S.C9H13NO3S/c1-12(2)18-9-16(23)10-19(13(3)4)21(18)24-22(27)25-30(28,29)17-8-7-14(5)20(11-17)15(6)26;1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h7-13,15,26H,1-6H3,(H2,24,25,27);3-5,7,11H,1-2H3,(H2,10,12,13)
InChIKeyOHXJFGINQQRFCW-UHFFFAOYSA-N
MW668.28 g/mol
LogP6.15
Rot. Bonds8

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 159998932) has the molecular formula C31H42ClN3O7S2 and a molecular weight of 668.28 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID159998932
Molecular FormulaC31H42ClN3O7S2
Molecular Weight668.28 g/mol
Exact Mass667.22
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)cc1C(C)O.Cc1ccc(S(N)(=O)=O)cc1C(C)O
InChIInChI=1S/C22H29ClN2O4S.C9H13NO3S/c1-12(2)18-9-16(23)10-19(13(3)4)21(18)24-22(27)25-30(28,29)17-8-7-14(5)20(11-17)15(6)26;1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h7-13,15,26H,1-6H3,(H2,24,25,27);3-5,7,11H,1-2H3,(H2,10,12,13)
InChIKeyOHXJFGINQQRFCW-UHFFFAOYSA-N
XLogP6.15
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.28
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
CID 70146712
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide
CID 70147742
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600
1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 134258206
3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 70146831
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964
3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
CID 70146128
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea
CID 152746787
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea
CID 54533922
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 18461696

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide (CID 159998932) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)cc1C(C)O.Cc1ccc(S(N)(=O)=O)cc1C(C)O.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is OHXJFGINQQRFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S.C9H13NO3S/c1-12(2)18-9-16(23)10-19(13(3)4)21(18)24-22(27)25-30(28,29)17-8-7-14(5)20(11-17)15(6)26;1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h7-13,15,26H,1-6H3,(H2,24,25,27);3-5,7,11H,1-2H3,(H2,10,12,13).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 668.28 g/mol, XLogP of 6.15, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 159998932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).