(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H25ClN2O4S — CID 100742894

IUPAC(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-3-18-9-11-19(12-10-18)17(2)27-25(29)24-16-28(22-15-20(26)13-14-23(22)32-24)33(30,31)21-7-5-4-6-8-21/h4-15,17,24H,3,16H2,1-2H3,(H,27,29)/t17-,24-/m0/s1
InChIKeyRVNPPTPQKKTLDZ-XDHUDOTRSA-N
MW485.01 g/mol
LogP4.74
Rot. Bonds6

About (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100742894) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100742894
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-3-18-9-11-19(12-10-18)17(2)27-25(29)24-16-28(22-15-20(26)13-14-23(22)32-24)33(30,31)21-7-5-4-6-8-21/h4-15,17,24H,3,16H2,1-2H3,(H,27,29)/t17-,24-/m0/s1
InChIKeyRVNPPTPQKKTLDZ-XDHUDOTRSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184700
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165161
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100747538
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
6-chloro-4-methylsulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190792
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078893
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100742894) is (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RVNPPTPQKKTLDZ-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-3-18-9-11-19(12-10-18)17(2)27-25(29)24-16-28(22-15-20(26)13-14-23(22)32-24)33(30,31)21-7-5-4-6-8-21/h4-15,17,24H,3,16H2,1-2H3,(H,27,29)/t17-,24-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100742894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).