N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide

C20H19ClN4O2S — CID 142277705

IUPACN-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide
SMILESCn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=1S/C20H19ClN4O2S/c1-25-12-22-11-19(25)20(24-28(2,26)27)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17/h3-8,10-12,20,24H,9H2,1-2H3
InChIKeyHIGJDZZWFXPQAF-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.20
Rot. Bonds4

About N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide

N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide (PubChem CID 142277705) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide
PubChem CID142277705
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide
SMILESCn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=1S/C20H19ClN4O2S/c1-25-12-22-11-19(25)20(24-28(2,26)27)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17/h3-8,10-12,20,24H,9H2,1-2H3
InChIKeyHIGJDZZWFXPQAF-UHFFFAOYSA-N
XLogP3.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide with MolForge

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Related Compounds

N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate
CID 143605374
N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine
CID 142277988
acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate
CID 142278195
13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 85154870
10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142277815
13-chloro-10-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142278223
propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 142277723
[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanol
CID 59122631
(2S)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142278238
N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 143513068
13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane
CID 142177552
propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate
CID 142277776

Frequently Asked Questions

What is the IUPAC name of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide (CID 142277705) is N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide is Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21.
What is the InChIKey of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The InChIKey is HIGJDZZWFXPQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-25-12-22-11-19(25)20(24-28(2,26)27)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17/h3-8,10-12,20,24H,9H2,1-2H3.
What are the key properties of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide?
N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide has a molecular weight of 414.92 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 142277705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).