4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide

C32H43N3O5S2 — CID 118544825

IUPAC4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCS(=O)(=O)CC2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)c1CC1CCCCC1
InChIInChI=1S/C32H43N3O5S2/c1-32(2,3)34-42(39,40)30-15-14-25(24-12-8-9-13-26(24)30)27-21-29(31(36)33-23-16-18-41(37,38)19-17-23)35(4)28(27)20-22-10-6-5-7-11-22/h8-9,12-15,21-23,34H,5-7,10-11,16-20H2,1-4H3,(H,33,36)
InChIKeyLLRBIGSQDBGQJT-UHFFFAOYSA-N
MW613.85 g/mol
LogP5.35
Rot. Bonds7

About 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide

4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide (PubChem CID 118544825) has the molecular formula C32H43N3O5S2 and a molecular weight of 613.85 g/mol. Its IUPAC name is 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
PubChem CID118544825
Molecular FormulaC32H43N3O5S2
Molecular Weight613.85 g/mol
Exact Mass613.26
IUPAC Name4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCS(=O)(=O)CC2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)c1CC1CCCCC1
InChIInChI=1S/C32H43N3O5S2/c1-32(2,3)34-42(39,40)30-15-14-25(24-12-8-9-13-26(24)30)27-21-29(31(36)33-23-16-18-41(37,38)19-17-23)35(4)28(27)20-22-10-6-5-7-11-22/h8-9,12-15,21-23,34H,5-7,10-11,16-20H2,1-4H3,(H,33,36)
InChIKeyLLRBIGSQDBGQJT-UHFFFAOYSA-N
XLogP5.35
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 123890810
4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 118544883
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
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
methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
CID 118160592
3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544987
1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 118544782
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185734
N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 118188738
3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118186116

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide (CID 118544825) is 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NC2CCS(=O)(=O)CC2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)c1CC1CCCCC1.
What is the InChIKey of 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide?
The InChIKey is LLRBIGSQDBGQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5S2/c1-32(2,3)34-42(39,40)30-15-14-25(24-12-8-9-13-26(24)30)27-21-29(31(36)33-23-16-18-41(37,38)19-17-23)35(4)28(27)20-22-10-6-5-7-11-22/h8-9,12-15,21-23,34H,5-7,10-11,16-20H2,1-4H3,(H,33,36).
What are the key properties of 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide?
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide has a molecular weight of 613.85 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 118544825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).