N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide

C21H27N3O4S — CID 155901728

IUPACN-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)c4ccccc4CN3C2)cc1OC
InChIInChI=1S/C21H27N3O4S/c1-23-14-17-10-16(13-24(17)12-15-6-4-5-7-19(15)23)22-29(25,26)18-8-9-20(27-2)21(11-18)28-3/h4-9,11,16-17,22H,10,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyCODRMWCFSIKXKK-IRXDYDNUSA-N
MW417.53 g/mol
LogP2.08
Rot. Bonds5

About N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide

N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 155901728) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide
PubChem CID155901728
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)c4ccccc4CN3C2)cc1OC
InChIInChI=1S/C21H27N3O4S/c1-23-14-17-10-16(13-24(17)12-15-6-4-5-7-19(15)23)22-29(25,26)18-8-9-20(27-2)21(11-18)28-3/h4-9,11,16-17,22H,10,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyCODRMWCFSIKXKK-IRXDYDNUSA-N
XLogP2.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide with MolForge

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Related Compounds

3,4-dimethoxy-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzenesulfonamide
CID 16829562
3,4-dimethoxy-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545216
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
CID 583390
3,4-dimethoxy-N-[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 134148037
N-[(2S,3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl]-3-fluoro-4-methoxybenzenesulfonamide
CID 100703995
N-(4-tert-butylcyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 22772433
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-ethyl-4-methoxybenzenesulfonamide
CID 155503072
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
3,4-dimethoxy-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 7564535
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,4-dimethylbenzenesulfonamide
CID 155916516
1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-3-ol
CID 19009089

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide (CID 155901728) is N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)c4ccccc4CN3C2)cc1OC.
What is the InChIKey of N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is CODRMWCFSIKXKK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23-14-17-10-16(13-24(17)12-15-6-4-5-7-19(15)23)22-29(25,26)18-8-9-20(27-2)21(11-18)28-3/h4-9,11,16-17,22H,10,12-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide?
N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155901728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).