N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide

C20H29N3O4S2 — CID 121452691

IUPACN-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)C)nc2C)cc1S(=O)(=O)NC1CCC(O)CC1
InChIInChI=1S/C20H29N3O4S2/c1-12(2)21-20-22-13(3)19(28-20)14-5-10-17(27-4)18(11-14)29(25,26)23-15-6-8-16(24)9-7-15/h5,10-12,15-16,23-24H,6-9H2,1-4H3,(H,21,22)
InChIKeyQBZSXEOTAWBPEH-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.53
Rot. Bonds7

About N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide

N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 121452691) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID121452691
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC NameN-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)C)nc2C)cc1S(=O)(=O)NC1CCC(O)CC1
InChIInChI=1S/C20H29N3O4S2/c1-12(2)21-20-22-13(3)19(28-20)14-5-10-17(27-4)18(11-14)29(25,26)23-15-6-8-16(24)9-7-15/h5,10-12,15-16,23-24H,6-9H2,1-4H3,(H,21,22)
InChIKeyQBZSXEOTAWBPEH-UHFFFAOYSA-N
XLogP3.53
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-hydroxycyclohexyl)-2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 161208308
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71550486
5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 121452656
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 155055805
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 130383735
2-[5-[3-[(4-hydroxycyclohexyl)sulfamoyl]-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N,N,2-trimethylpropanamide
CID 146411680
N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
CID 121465472
N-[5-[3-[(2,6-dimethoxy-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493814
N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonamide
CID 53054200
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 89493822
N-[5-[4-methoxy-3-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493829

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide (CID 121452691) is N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide is COc1ccc(-c2sc(NC(C)C)nc2C)cc1S(=O)(=O)NC1CCC(O)CC1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is QBZSXEOTAWBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-12(2)21-20-22-13(3)19(28-20)14-5-10-17(27-4)18(11-14)29(25,26)23-15-6-8-16(24)9-7-15/h5,10-12,15-16,23-24H,6-9H2,1-4H3,(H,21,22).
What are the key properties of N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 439.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 121452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).