4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23ClN2O4S — CID 43886163

IUPAC4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCc2ccccc21)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C25H23ClN2O4S/c26-18-12-14-19(15-13-18)33(30,31)28-16-24(32-23-11-4-3-10-22(23)28)25(29)27-21-9-5-7-17-6-1-2-8-20(17)21/h1-4,6,8,10-15,21,24H,5,7,9,16H2,(H,27,29)
InChIKeyMZVDIPKRHVIDGJ-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.49
Rot. Bonds4

About 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43886163) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43886163
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCc2ccccc21)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C25H23ClN2O4S/c26-18-12-14-19(15-13-18)33(30,31)28-16-24(32-23-11-4-3-10-22(23)28)25(29)27-21-9-5-7-17-6-1-2-8-20(17)21/h1-4,6,8,10-15,21,24H,5,7,9,16H2,(H,27,29)
InChIKeyMZVDIPKRHVIDGJ-UHFFFAOYSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94012556
(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125042920
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93302727
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054723
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124785527
1-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 3761947
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054479
6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776102
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125088203
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081438

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43886163) is 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCc2ccccc21)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MZVDIPKRHVIDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c26-18-12-14-19(15-13-18)33(30,31)28-16-24(32-23-11-4-3-10-22(23)28)25(29)27-21-9-5-7-17-6-1-2-8-20(17)21/h1-4,6,8,10-15,21,24H,5,7,9,16H2,(H,27,29).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43886163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).