N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide

C23H29N3O3S2 — CID 16592422

IUPACN-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCCS/C2=N\c2ccccc2C(C)C)cc1
InChIInChI=1S/C23H29N3O3S2/c1-16(2)20-8-5-6-9-21(20)24-23-26(14-7-15-30-23)22(27)18-10-12-19(13-11-18)31(28,29)25-17(3)4/h5-6,8-13,16-17,25H,7,14-15H2,1-4H3/b24-23-
InChIKeyLXUUJSWKLANRFW-VHXPQNKSSA-N
MW459.64 g/mol
LogP4.76
Rot. Bonds6

About N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide

N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide (PubChem CID 16592422) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide
PubChem CID16592422
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCCS/C2=N\c2ccccc2C(C)C)cc1
InChIInChI=1S/C23H29N3O3S2/c1-16(2)20-8-5-6-9-21(20)24-23-26(14-7-15-30-23)22(27)18-10-12-19(13-11-18)31(28,29)25-17(3)4/h5-6,8-13,16-17,25H,7,14-15H2,1-4H3/b24-23-
InChIKeyLXUUJSWKLANRFW-VHXPQNKSSA-N
XLogP4.76
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 16592442
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 18134740
[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 4832604
3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one
CID 16561104
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one
CID 18277480
4-(morpholine-4-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 27258350
[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 18284435
(2-fluorophenyl)-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 7947794
N-propan-2-yl-4-[(2S)-2-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 52504192
N-[2-(azepan-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 38282657
4-(4-benzoylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 41309315

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
The IUPAC name of N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide (CID 16592422) is N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCCS/C2=N\c2ccccc2C(C)C)cc1.
What is the InChIKey of N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
The InChIKey is LXUUJSWKLANRFW-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-16(2)20-8-5-6-9-21(20)24-23-26(14-7-15-30-23)22(27)18-10-12-19(13-11-18)31(28,29)25-17(3)4/h5-6,8-13,16-17,25H,7,14-15H2,1-4H3/b24-23-.
What are the key properties of N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide?
N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide has a molecular weight of 459.64 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide is sourced from PubChem (CID 16592422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).