(2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H20ClN3O3S — CID 25375648

IUPAC(2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C23H20ClN3O3S/c24-15-9-11-16(12-10-15)31-21-8-4-1-5-17(21)26-22(28)14-27-13-20(23(25)29)30-19-7-3-2-6-18(19)27/h1-12,20H,13-14H2,(H2,25,29)(H,26,28)/t20-/m1/s1
InChIKeyUTOGZIIGDAPPRU-HXUWFJFHSA-N
MW453.95 g/mol
LogP4.18
Rot. Bonds6

About (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25375648) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25375648
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name(2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C23H20ClN3O3S/c24-15-9-11-16(12-10-15)31-21-8-4-1-5-17(21)26-22(28)14-27-13-20(23(25)29)30-19-7-3-2-6-18(19)27/h1-12,20H,13-14H2,(H2,25,29)(H,26,28)/t20-/m1/s1
InChIKeyUTOGZIIGDAPPRU-HXUWFJFHSA-N
XLogP4.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2S)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25387543
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 3955364
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343749
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 43025777
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 3905092
(2R)-4-[2-(diethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8850747
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[methyl-(1-oxothian-4-yl)amino]acetamide
CID 75534068
(2R)-4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25360259

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25375648) is (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@H]1CN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UTOGZIIGDAPPRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c24-15-9-11-16(12-10-15)31-21-8-4-1-5-17(21)26-22(28)14-27-13-20(23(25)29)30-19-7-3-2-6-18(19)27/h1-12,20H,13-14H2,(H2,25,29)(H,26,28)/t20-/m1/s1.
What are the key properties of (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25375648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).