N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide

C26H33Cl2N3O4S2 — CID 118185691

IUPACN-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(COC4)C3)nc2CC2CCCCC2)c(Cl)c1Cl
InChIInChI=1S/C26H33Cl2N3O4S2/c1-25(2,3)30-37(33,34)19-10-9-17(20(27)21(19)28)22-18(11-16-7-5-4-6-8-16)29-23(36-22)24(32)31-12-26(13-31)14-35-15-26/h9-10,16,30H,4-8,11-15H2,1-3H3
InChIKeyFTBAQBAUFGTBQG-UHFFFAOYSA-N
MW586.61 g/mol
LogP5.79
Rot. Bonds6

About N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide

N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 118185691) has the molecular formula C26H33Cl2N3O4S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID118185691
Molecular FormulaC26H33Cl2N3O4S2
Molecular Weight586.61 g/mol
Exact Mass585.13
IUPAC NameN-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(COC4)C3)nc2CC2CCCCC2)c(Cl)c1Cl
InChIInChI=1S/C26H33Cl2N3O4S2/c1-25(2,3)30-37(33,34)19-10-9-17(20(27)21(19)28)22-18(11-16-7-5-4-6-8-16)29-23(36-22)24(32)31-12-26(13-31)14-35-15-26/h9-10,16,30H,4-8,11-15H2,1-3H3
InChIKeyFTBAQBAUFGTBQG-UHFFFAOYSA-N
XLogP5.79
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
1-[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 118185706
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide
CID 118188708
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 118186068
3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 162592777
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118188692
N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide
CID 141393547
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 118185691) is N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(COC4)C3)nc2CC2CCCCC2)c(Cl)c1Cl.
What is the InChIKey of N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is FTBAQBAUFGTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S2/c1-25(2,3)30-37(33,34)19-10-9-17(20(27)21(19)28)22-18(11-16-7-5-4-6-8-16)29-23(36-22)24(32)31-12-26(13-31)14-35-15-26/h9-10,16,30H,4-8,11-15H2,1-3H3.
What are the key properties of N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 586.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118185691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).