(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one

C19H19N3O6S — CID 139253608

IUPAC(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCOc1ccc(C[C@H]2C(=O)NC=CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O6S/c1-28-16-7-3-14(4-8-16)13-18-19(23)20-11-2-12-21(18)29(26,27)17-9-5-15(6-10-17)22(24)25/h2-11,18H,12-13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyVUAUOVQWJUQIPA-SFHVURJKSA-N
MW417.44 g/mol
LogP1.85
Rot. Bonds6

About (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one

(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 139253608) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID139253608
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCOc1ccc(C[C@H]2C(=O)NC=CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O6S/c1-28-16-7-3-14(4-8-16)13-18-19(23)20-11-2-12-21(18)29(26,27)17-9-5-15(6-10-17)22(24)25/h2-11,18H,12-13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyVUAUOVQWJUQIPA-SFHVURJKSA-N
XLogP1.85
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140179
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
6-methoxy-1-(4-nitrophenyl)sulfonyl-2H-quinoline
CID 135068499
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 42267548
3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
CID 154637016
[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 40786217
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one
CID 139253605

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 139253608) is (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one is COc1ccc(C[C@H]2C(=O)NC=CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is VUAUOVQWJUQIPA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-28-16-7-3-14(4-8-16)13-18-19(23)20-11-2-12-21(18)29(26,27)17-9-5-15(6-10-17)22(24)25/h2-11,18H,12-13H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one?
(3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 417.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonyl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 139253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).