1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide

C37H50ClN3O7S2 — CID 70147742

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C2(O)CCCCC2)c1.NS(=O)(=O)c1cccc(C2(O)CCCCC2)c1
InChIInChI=1S/C25H33ClN2O4S.C12H17NO3S/c1-16(2)21-14-19(26)15-22(17(3)4)23(21)27-24(29)28-33(31,32)20-10-8-9-18(13-20)25(30)11-6-5-7-12-25;13-17(15,16)11-6-4-5-10(9-11)12(14)7-2-1-3-8-12/h8-10,13-17,30H,5-7,11-12H2,1-4H3,(H2,27,28,29);4-6,9,14H,1-3,7-8H2,(H2,13,15,16)
InChIKeyUUKUXMPGFBOUGN-UHFFFAOYSA-N
MW748.41 g/mol
LogP7.73
Rot. Bonds8

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide (PubChem CID 70147742) has the molecular formula C37H50ClN3O7S2 and a molecular weight of 748.41 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide
PubChem CID70147742
Molecular FormulaC37H50ClN3O7S2
Molecular Weight748.41 g/mol
Exact Mass747.28
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C2(O)CCCCC2)c1.NS(=O)(=O)c1cccc(C2(O)CCCCC2)c1
InChIInChI=1S/C25H33ClN2O4S.C12H17NO3S/c1-16(2)21-14-19(26)15-22(17(3)4)23(21)27-24(29)28-33(31,32)20-10-8-9-18(13-20)25(30)11-6-5-7-12-25;13-17(15,16)11-6-4-5-10(9-11)12(14)7-2-1-3-8-12/h8-10,13-17,30H,5-7,11-12H2,1-4H3,(H2,27,28,29);4-6,9,14H,1-3,7-8H2,(H2,13,15,16)
InChIKeyUUKUXMPGFBOUGN-UHFFFAOYSA-N
XLogP7.73
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.41
LogP ≤ 57.73
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-[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-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide
CID 159998932
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-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
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-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea
CID 54533922
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600
1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea
CID 18461733
1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 134258206
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461748

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide (CID 70147742) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C2(O)CCCCC2)c1.NS(=O)(=O)c1cccc(C2(O)CCCCC2)c1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide?
The InChIKey is UUKUXMPGFBOUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S.C12H17NO3S/c1-16(2)21-14-19(26)15-22(17(3)4)23(21)27-24(29)28-33(31,32)20-10-8-9-18(13-20)25(30)11-6-5-7-12-25;13-17(15,16)11-6-4-5-10(9-11)12(14)7-2-1-3-8-12/h8-10,13-17,30H,5-7,11-12H2,1-4H3,(H2,27,28,29);4-6,9,14H,1-3,7-8H2,(H2,13,15,16).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide has a molecular weight of 748.41 g/mol, XLogP of 7.73, 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-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide is sourced from PubChem (CID 70147742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).