(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H24N2O4S2 — CID 100507831

IUPAC(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)NCCSC2CCCC2)Oc2ccccc21
InChIInChI=1S/C17H24N2O4S2/c1-25(21,22)19-12-16(23-15-9-5-4-8-14(15)19)17(20)18-10-11-24-13-6-2-3-7-13/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,18,20)/t16-/m0/s1
InChIKeyCUQNFQSTGDKTNE-INIZCTEOSA-N
MW384.52 g/mol
LogP2.01
Rot. Bonds6

About (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100507831) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100507831
Molecular FormulaC17H24N2O4S2
Molecular Weight384.52 g/mol
Exact Mass384.12
IUPAC Name(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)NCCSC2CCCC2)Oc2ccccc21
InChIInChI=1S/C17H24N2O4S2/c1-25(21,22)19-12-16(23-15-9-5-4-8-14(15)19)17(20)18-10-11-24-13-6-2-3-7-13/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,18,20)/t16-/m0/s1
InChIKeyCUQNFQSTGDKTNE-INIZCTEOSA-N
XLogP2.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.01
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

(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
6-chloro-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187089
(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125177462
4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199792
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93070536
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570491

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100507831) is (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)NCCSC2CCCC2)Oc2ccccc21.
What is the InChIKey of (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CUQNFQSTGDKTNE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-25(21,22)19-12-16(23-15-9-5-4-8-14(15)19)17(20)18-10-11-24-13-6-2-3-7-13/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,18,20)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100507831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).