(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone

C18H18ClN3O6S — CID 58653122

IUPAC(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
SMILESCS(=O)(=O)N1Cc2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1CO
InChIInChI=1S/C18H18ClN3O6S/c1-29(27,28)21-9-12-4-2-3-5-17(12)20(10-14(21)11-23)18(24)15-7-6-13(22(25)26)8-16(15)19/h2-8,14,23H,9-11H2,1H3/t14-/m0/s1
InChIKeyAJEOJLIVQOSOJW-AWEZNQCLSA-N
MW439.88 g/mol
LogP2.03
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (PubChem CID 58653122) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
PubChem CID58653122
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
SMILESCS(=O)(=O)N1Cc2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1CO
InChIInChI=1S/C18H18ClN3O6S/c1-29(27,28)21-9-12-4-2-3-5-17(12)20(10-14(21)11-23)18(24)15-7-6-13(22(25)26)8-16(15)19/h2-8,14,23H,9-11H2,1H3/t14-/m0/s1
InChIKeyAJEOJLIVQOSOJW-AWEZNQCLSA-N
XLogP2.03
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.03
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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55342446
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862190
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718483
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
CID 19607927
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
[1-(2-chloro-4-nitrophenyl)-5-methoxypiperidin-2-yl]methanol
CID 102414739

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (CID 58653122) is (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is CS(=O)(=O)N1Cc2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1CO.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
The InChIKey is AJEOJLIVQOSOJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-29(27,28)21-9-12-4-2-3-5-17(12)20(10-14(21)11-23)18(24)15-7-6-13(22(25)26)8-16(15)19/h2-8,14,23H,9-11H2,1H3/t14-/m0/s1.
What are the key properties of (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 439.88 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[(3S)-3-(hydroxymethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 58653122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).