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

C21H23N3O6S — CID 11942686

IUPACN-[(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
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C21H23N3O6S/c1-29-14-5-6-15(19(10-14)30-2)12-4-7-17-16(8-12)21(26)24-11-13(23-31(3,27)28)9-18(24)20(25)22-17/h4-8,10,13,18,23H,9,11H2,1-3H3,(H,22,25)/t13-,18-/m0/s1
InChIKeyMHYNCDYSGVMAHZ-UGSOOPFHSA-N
MW445.50 g/mol
LogP1.46
Rot. Bonds5

About 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

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 (PubChem CID 11942686) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11942686
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[(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
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C21H23N3O6S/c1-29-14-5-6-15(19(10-14)30-2)12-4-7-17-16(8-12)21(26)24-11-13(23-31(3,27)28)9-18(24)20(25)22-17/h4-8,10,13,18,23H,9,11H2,1-3H3,(H,22,25)/t13-,18-/m0/s1
InChIKeyMHYNCDYSGVMAHZ-UGSOOPFHSA-N
XLogP1.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 9422052
N-[2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 3697000
9-(2,4-dimethoxyphenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 78451948
1-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]triazole-4,5-dicarboxamide
CID 11911512
[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 9421159
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
CID 3871501
2-[2-[[2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid
CID 73148099
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
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
(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
CID 7662158
N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 162805183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2C(=O)N3)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is MHYNCDYSGVMAHZ-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-29-14-5-6-15(19(10-14)30-2)12-4-7-17-16(8-12)21(26)24-11-13(23-31(3,27)28)9-18(24)20(25)22-17/h4-8,10,13,18,23H,9,11H2,1-3H3,(H,22,25)/t13-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.50 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11942686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).