2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide

C21H21N3O5S — CID 3778791

IUPAC2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
SMILESO=C(CS(=O)(=O)c1ccccc1)NC1CCN2C(=O)c3ccccc3NC(=O)C2C1
InChIInChI=1S/C21H21N3O5S/c25-19(13-30(28,29)15-6-2-1-3-7-15)22-14-10-11-24-18(12-14)20(26)23-17-9-5-4-8-16(17)21(24)27/h1-9,14,18H,10-13H2,(H,22,25)(H,23,26)
InChIKeyWUFBZTRLLHQHSR-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.20
Rot. Bonds4

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

2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide (PubChem CID 3778791) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
PubChem CID3778791
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
SMILESO=C(CS(=O)(=O)c1ccccc1)NC1CCN2C(=O)c3ccccc3NC(=O)C2C1
InChIInChI=1S/C21H21N3O5S/c25-19(13-30(28,29)15-6-2-1-3-7-15)22-14-10-11-24-18(12-14)20(26)23-17-9-5-4-8-16(17)21(24)27/h1-9,14,18H,10-13H2,(H,22,25)(H,23,26)
InChIKeyWUFBZTRLLHQHSR-UHFFFAOYSA-N
XLogP1.20
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide
CID 4204418
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-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3864330
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-fluorobenzamide
CID 11943248
5-[(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 85006390
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
[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 11943255
N-[(6aS,8R)-3-chloro-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163142557
[2-[[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 7134933
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
4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941416
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
CID 73148882

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide (CID 3778791) is 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide is O=C(CS(=O)(=O)c1ccccc1)NC1CCN2C(=O)c3ccccc3NC(=O)C2C1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide?
The InChIKey is WUFBZTRLLHQHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-19(13-30(28,29)15-6-2-1-3-7-15)22-14-10-11-24-18(12-14)20(26)23-17-9-5-4-8-16(17)21(24)27/h1-9,14,18H,10-13H2,(H,22,25)(H,23,26).
What are the key properties of 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide?
2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide is sourced from PubChem (CID 3778791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).