N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide

C19H22N4O4S — CID 70353459

IUPACN-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1C1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H22N4O4S/c1-19(2)12-8-14-15(9-13(12)22-18(19)24)21-17(20-14)11-6-5-10(7-16(11)27-3)23-28(4,25)26/h5-9,17,20-21,23H,1-4H3,(H,22,24)
InChIKeyWEGXIQHQQKMDTI-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.83
Rot. Bonds4

About N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide

N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide (PubChem CID 70353459) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide
PubChem CID70353459
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1C1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H22N4O4S/c1-19(2)12-8-14-15(9-13(12)22-18(19)24)21-17(20-14)11-6-5-10(7-16(11)27-3)23-28(4,25)26/h5-9,17,20-21,23H,1-4H3,(H,22,24)
InChIKeyWEGXIQHQQKMDTI-UHFFFAOYSA-N
XLogP2.83
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide (CID 70353459) is N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1C1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3.
What is the InChIKey of N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide?
The InChIKey is WEGXIQHQQKMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-19(2)12-8-14-15(9-13(12)22-18(19)24)21-17(20-14)11-6-5-10(7-16(11)27-3)23-28(4,25)26/h5-9,17,20-21,23H,1-4H3,(H,22,24).
What are the key properties of N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide?
N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 70353459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).