N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide

C26H31N3O4S — CID 163128738

IUPACN-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
SMILESCC(C)(C)c1ccc(C=Cc2ccc3c(c2)C(=O)N2CCC(NS(C)(=O)=O)CC2C(=O)N3)cc1
InChIInChI=1S/C26H31N3O4S/c1-26(2,3)19-10-7-17(8-11-19)5-6-18-9-12-22-21(15-18)25(31)29-14-13-20(28-34(4,32)33)16-23(29)24(30)27-22/h5-12,15,20,23,28H,13-14,16H2,1-4H3,(H,27,30)
InChIKeyFHVFJLITTPYWDV-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.63
Rot. Bonds4

About N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide

N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide (PubChem CID 163128738) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
PubChem CID163128738
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
SMILESCC(C)(C)c1ccc(C=Cc2ccc3c(c2)C(=O)N2CCC(NS(C)(=O)=O)CC2C(=O)N3)cc1
InChIInChI=1S/C26H31N3O4S/c1-26(2,3)19-10-7-17(8-11-19)5-6-18-9-12-22-21(15-18)25(31)29-14-13-20(28-34(4,32)33)16-23(29)24(30)27-22/h5-12,15,20,23,28H,13-14,16H2,1-4H3,(H,27,30)
InChIKeyFHVFJLITTPYWDV-UHFFFAOYSA-N
XLogP3.63
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6aS,8S)-2-[2-(4-tert-butylphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163126594
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11943253
N-[(6aS,8S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 25390662
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide
CID 11942686
8-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148285
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993
N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 40781694
7-amino-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148188
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3288988
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 11882880
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3686367
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide?
The IUPAC name of N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide (CID 163128738) is N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide is CC(C)(C)c1ccc(C=Cc2ccc3c(c2)C(=O)N2CCC(NS(C)(=O)=O)CC2C(=O)N3)cc1.
What is the InChIKey of N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide?
The InChIKey is FHVFJLITTPYWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-26(2,3)19-10-7-17(8-11-19)5-6-18-9-12-22-21(15-18)25(31)29-14-13-20(28-34(4,32)33)16-23(29)24(30)27-22/h5-12,15,20,23,28H,13-14,16H2,1-4H3,(H,27,30).
What are the key properties of N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide?
N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-tert-butylphenyl)ethenyl]-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonamide is sourced from PubChem (CID 163128738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).