(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H23ClN2O4S — CID 124785527

IUPAC(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C22H23ClN2O4S/c23-16-7-9-17(10-8-16)30(27,28)25-13-21(29-20-4-2-1-3-19(20)25)22(26)24-18-12-14-5-6-15(18)11-14/h1-4,7-10,14-15,18,21H,5-6,11-13H2,(H,24,26)/t14-,15-,18-,21-/m0/s1
InChIKeyCZVLSYKJZKCMNO-YYJDGNJWSA-N
MW446.96 g/mol
LogP3.60
Rot. Bonds4

About (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 124785527) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID124785527
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C22H23ClN2O4S/c23-16-7-9-17(10-8-16)30(27,28)25-13-21(29-20-4-2-1-3-19(20)25)22(26)24-18-12-14-5-6-15(18)11-14/h1-4,7-10,14-15,18,21H,5-6,11-13H2,(H,24,26)/t14-,15-,18-,21-/m0/s1
InChIKeyCZVLSYKJZKCMNO-YYJDGNJWSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(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
4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886163
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(3R)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100672958
(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054479
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46633632
4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220060
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886853
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131084
(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CZVLSYKJZKCMNO-YYJDGNJWSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c23-16-7-9-17(10-8-16)30(27,28)25-13-21(29-20-4-2-1-3-19(20)25)22(26)24-18-12-14-5-6-15(18)11-14/h1-4,7-10,14-15,18,21H,5-6,11-13H2,(H,24,26)/t14-,15-,18-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 124785527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).