N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide

C29H37N3O5S3 — CID 118188708

IUPACN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C29H37N3O5S3/c1-29(2,3)31-40(36,37)25-14-13-23(21-11-7-8-12-22(21)25)26-24(19-20-9-5-4-6-10-20)30-27(38-26)28(33)32-15-17-39(34,35)18-16-32/h7-8,11-14,20,31H,4-6,9-10,15-19H2,1-3H3
InChIKeyNUOKMVUGNRMHGT-UHFFFAOYSA-N
MW603.83 g/mol
LogP5.03
Rot. Bonds6

About N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide

N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide (PubChem CID 118188708) has the molecular formula C29H37N3O5S3 and a molecular weight of 603.83 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide
PubChem CID118188708
Molecular FormulaC29H37N3O5S3
Molecular Weight603.83 g/mol
Exact Mass603.19
IUPAC NameN-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C29H37N3O5S3/c1-29(2,3)31-40(36,37)25-14-13-23(21-11-7-8-12-22(21)25)26-24(19-20-9-5-4-6-10-20)30-27(38-26)28(33)32-15-17-39(34,35)18-16-32/h7-8,11-14,20,31H,4-6,9-10,15-19H2,1-3H3
InChIKeyNUOKMVUGNRMHGT-UHFFFAOYSA-N
XLogP5.03
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
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
methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
CID 118160592
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185734
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
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-cyclohexyl-4-(cyclohexylmethyl)-1,3-oxazole-2-carboxamide
CID 118186079
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide?
The IUPAC name of 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) is N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide?
The canonical SMILES for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12.
What is the InChIKey of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide?
The InChIKey is NUOKMVUGNRMHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S3/c1-29(2,3)31-40(36,37)25-14-13-23(21-11-7-8-12-22(21)25)26-24(19-20-9-5-4-6-10-20)30-27(38-26)28(33)32-15-17-39(34,35)18-16-32/h7-8,11-14,20,31H,4-6,9-10,15-19H2,1-3H3.
What are the key properties of N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide?
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide has a molecular weight of 603.83 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118188708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).