[2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone

C22H20N4O4S — CID 59785176

IUPAC[2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2nc(-c3cccn3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C22H20N4O4S/c27-22(25-11-13-30-14-12-25)16-8-9-18-19(15-16)24-21(23-18)20-7-4-10-26(20)31(28,29)17-5-2-1-3-6-17/h1-10,15H,11-14H2,(H,23,24)
InChIKeyBVVXELANNOFIAS-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.74
Rot. Bonds4

About [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone

[2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 59785176) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone
PubChem CID59785176
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2nc(-c3cccn3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C22H20N4O4S/c27-22(25-11-13-30-14-12-25)16-8-9-18-19(15-16)24-21(23-18)20-7-4-10-26(20)31(28,29)17-5-2-1-3-6-17/h1-10,15H,11-14H2,(H,23,24)
InChIKeyBVVXELANNOFIAS-UHFFFAOYSA-N
XLogP2.74
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
1-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-one
CID 135163730
3-(morpholine-4-carbonyl)benzenesulfonyl fluoride
CID 138989242
methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
CID 103597300
2-(2-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 67112516
[2-[3-(diethylaminomethyl)-4-methylphenyl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone;ethane
CID 143458137
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone
CID 72879903
[4-[2-(1H-benzimidazol-2-yl)pyridine-4-carbonyl]piperazin-1-yl]-[2-(1H-benzimidazol-2-yl)-4-pyridinyl]methanone
CID 138672421

Frequently Asked Questions

What is the IUPAC name of [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone (CID 59785176) is [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone is O=C(c1ccc2nc(-c3cccn3S(=O)(=O)c3ccccc3)[nH]c2c1)N1CCOCC1.
What is the InChIKey of [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is BVVXELANNOFIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-22(25-11-13-30-14-12-25)16-8-9-18-19(15-16)24-21(23-18)20-7-4-10-26(20)31(28,29)17-5-2-1-3-6-17/h1-10,15H,11-14H2,(H,23,24).
What are the key properties of [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone?
[2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 436.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(benzenesulfonyl)pyrrol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59785176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).