methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate

C27H33NO4S2 — CID 118160592

IUPACmethyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIInChI=1S/C27H33NO4S2/c1-27(2,3)28-34(30,31)24-15-14-22(20-12-8-9-13-21(20)24)25-19(16-18-10-6-5-7-11-18)17-23(33-25)26(29)32-4/h8-9,12-15,17-18,28H,5-7,10-11,16H2,1-4H3
InChIKeyDQRZMHZNWZALAV-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.55
Rot. Bonds6

About methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate

methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate (PubChem CID 118160592) has the molecular formula C27H33NO4S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
PubChem CID118160592
Molecular FormulaC27H33NO4S2
Molecular Weight499.70 g/mol
Exact Mass499.19
IUPAC Namemethyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIInChI=1S/C27H33NO4S2/c1-27(2,3)28-34(30,31)24-15-14-22(20-12-8-9-13-21(20)24)25-19(16-18-10-6-5-7-11-18)17-23(33-25)26(29)32-4/h8-9,12-15,17-18,28H,5-7,10-11,16H2,1-4H3
InChIKeyDQRZMHZNWZALAV-UHFFFAOYSA-N
XLogP6.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
1-[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 118185706
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-cyclohexyl-4-(cyclohexylmethyl)-1,3-oxazole-2-carboxamide
CID 118186079
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-oxazole-2-carboxamide
CID 72551200
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825
3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118186116
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(3-carbamoylphenyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118186114
5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 161022539
5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate (CID 118160592) is methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate is COC(=O)c1cc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1.
What is the InChIKey of methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate?
The InChIKey is DQRZMHZNWZALAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S2/c1-27(2,3)28-34(30,31)24-15-14-22(20-12-8-9-13-21(20)24)25-19(16-18-10-6-5-7-11-18)17-23(33-25)26(29)32-4/h8-9,12-15,17-18,28H,5-7,10-11,16H2,1-4H3.
What are the key properties of methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate?
methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate has a molecular weight of 499.70 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 118160592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).