4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H28N2O4S2 — CID 133199792

IUPAC4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C(=O)NCCSC1CCCC1)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28N2O4S2/c1-17-11-12-20-21(15-17)29-22(23(26)24-13-14-30-18-7-5-6-8-18)16-25(20)31(27,28)19-9-3-2-4-10-19/h2-4,9-12,15,18,22H,5-8,13-14,16H2,1H3,(H,24,26)
InChIKeyPTFLLMBHGPEUIG-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.74
Rot. Bonds7

About 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133199792) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133199792
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Name4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C(=O)NCCSC1CCCC1)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28N2O4S2/c1-17-11-12-20-21(15-17)29-22(23(26)24-13-14-30-18-7-5-6-8-18)16-25(20)31(27,28)19-9-3-2-4-10-19/h2-4,9-12,15,18,22H,5-8,13-14,16H2,1H3,(H,24,26)
InChIKeyPTFLLMBHGPEUIG-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831
4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235946
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
(2R)-4-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076254
4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250686
(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064257
6-chloro-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187089
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
(2R)-N-(cyclohexylmethyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064767
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080537
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220542

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133199792) is 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)OC(C(=O)NCCSC1CCCC1)CN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PTFLLMBHGPEUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-17-11-12-20-21(15-17)29-22(23(26)24-13-14-30-18-7-5-6-8-18)16-25(20)31(27,28)19-9-3-2-4-10-19/h2-4,9-12,15,18,22H,5-8,13-14,16H2,1H3,(H,24,26).
What are the key properties of 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133199792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).