[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate

C26H23ClN2O4S — CID 23332569

IUPAC[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2N=C(c3ccccc3)c3cc(Cl)ccc3N(CC3CC3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O4S/c1-17-7-12-21(13-8-17)34(31,32)33-25-26(30)29(16-18-9-10-18)23-14-11-20(27)15-22(23)24(28-25)19-5-3-2-4-6-19/h2-8,11-15,18,25H,9-10,16H2,1H3
InChIKeyRHCUJPSAPXXCMY-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.97
Rot. Bonds6

About [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate

[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate (PubChem CID 23332569) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate
PubChem CID23332569
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2N=C(c3ccccc3)c3cc(Cl)ccc3N(CC3CC3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O4S/c1-17-7-12-21(13-8-17)34(31,32)33-25-26(30)29(16-18-9-10-18)23-14-11-20(27)15-22(23)24(28-25)19-5-3-2-4-6-19/h2-8,11-15,18,25H,9-10,16H2,1H3
InChIKeyRHCUJPSAPXXCMY-UHFFFAOYSA-N
XLogP4.97
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate (CID 23332569) is [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2N=C(c3ccccc3)c3cc(Cl)ccc3N(CC3CC3)C2=O)cc1.
What is the InChIKey of [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is RHCUJPSAPXXCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-17-7-12-21(13-8-17)34(31,32)33-25-26(30)29(16-18-9-10-18)23-14-11-20(27)15-22(23)24(28-25)19-5-3-2-4-6-19/h2-8,11-15,18,25H,9-10,16H2,1H3.
What are the key properties of [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate?
[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 495.00 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23332569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).