N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide

C26H25N3O5S — CID 3744084

IUPACN-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCC(NS(=O)(=O)c4ccc(C)cc4)C2C(=O)N3)cc1
InChIInChI=1S/C26H25N3O5S/c1-16-3-10-20(11-4-16)35(32,33)28-23-13-14-29-24(23)25(30)27-22-12-7-18(15-21(22)26(29)31)17-5-8-19(34-2)9-6-17/h3-12,15,23-24,28H,13-14H2,1-2H3,(H,27,30)
InChIKeyOBTPNRKPWNCFDF-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.18
Rot. Bonds5

About N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide

N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide (PubChem CID 3744084) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide
PubChem CID3744084
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCC(NS(=O)(=O)c4ccc(C)cc4)C2C(=O)N3)cc1
InChIInChI=1S/C26H25N3O5S/c1-16-3-10-20(11-4-16)35(32,33)28-23-13-14-29-24(23)25(30)27-22-12-7-18(15-21(22)26(29)31)17-5-8-19(34-2)9-6-17/h3-12,15,23-24,28H,13-14H2,1-2H3,(H,27,30)
InChIKeyOBTPNRKPWNCFDF-UHFFFAOYSA-N
XLogP3.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]methanesulfonamide
CID 3690765
(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-[2-(4-methoxyanilino)cyclohexyl]-4-methylbenzenesulfonamide
CID 23604885
N-[(6aS,7S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941512
9-(4-methoxyphenyl)-3-thiophen-2-ylsulfonyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138509
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
4-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoic acid
CID 11884523
N-[(2S,3S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-3-yl]-4-methylbenzenesulfonamide
CID 102127684
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 11866019
5-[9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-5-oxopentanoic acid
CID 3770151
N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
CID 163174984

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide (CID 3744084) is N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide is COc1ccc(-c2ccc3c(c2)C(=O)N2CCC(NS(=O)(=O)c4ccc(C)cc4)C2C(=O)N3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide?
The InChIKey is OBTPNRKPWNCFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16-3-10-20(11-4-16)35(32,33)28-23-13-14-29-24(23)25(30)27-22-12-7-18(15-21(22)26(29)31)17-5-8-19(34-2)9-6-17/h3-12,15,23-24,28H,13-14H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide?
N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3744084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).