(Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine

C22H25N5O3S — CID 143821973

IUPAC(Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1ccc2nc([C@H]3CN(S(C)(=O)=O)C[C@@H]3c3ccc(OC)cc3)[nH]c2c1
InChIInChI=1S/C22H25N5O3S/c1-30-17-6-3-14(4-7-17)18-12-27(31(2,28)29)13-19(18)22-25-20-8-5-15(9-21(20)26-22)16(10-23)11-24/h3-11,18-19,23H,12-13,24H2,1-2H3,(H,25,26)/b16-11+,23-10+/t18-,19+/m1/s1
InChIKeyQBHNTOPKSKYSGS-DMSCOBQFSA-N
MW439.54 g/mol
LogP2.66
Rot. Bonds6

About (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine

(Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine (PubChem CID 143821973) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine
PubChem CID143821973
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1ccc2nc([C@H]3CN(S(C)(=O)=O)C[C@@H]3c3ccc(OC)cc3)[nH]c2c1
InChIInChI=1S/C22H25N5O3S/c1-30-17-6-3-14(4-7-17)18-12-27(31(2,28)29)13-19(18)22-25-20-8-5-15(9-21(20)26-22)16(10-23)11-24/h3-11,18-19,23H,12-13,24H2,1-2H3,(H,25,26)/b16-11+,23-10+/t18-,19+/m1/s1
InChIKeyQBHNTOPKSKYSGS-DMSCOBQFSA-N
XLogP2.66
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 117077208
(Z)-3-imino-2-[2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]prop-1-en-1-amine
CID 143822040
2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175069852
2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 67062542
2-(2-bicyclo[2.2.1]heptanyl)-6-methoxy-1H-benzimidazole
CID 65018013
(2,2,6,6-tetramethylpiperidin-4-yl) (Z)-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methylphenyl]-4-iminobut-2-enimidate
CID 166914042
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
1-(6-methoxy-1H-benzimidazol-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717405
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
2-(1-cyclobutylpyrrolidin-3-yl)-6-methoxy-1H-benzimidazole
CID 75131970
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436

Frequently Asked Questions

What is the IUPAC name of (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine (CID 143821973) is (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine is [H]/N=C/C(=C\N)c1ccc2nc([C@H]3CN(S(C)(=O)=O)C[C@@H]3c3ccc(OC)cc3)[nH]c2c1.
What is the InChIKey of (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine?
The InChIKey is QBHNTOPKSKYSGS-DMSCOBQFSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-30-17-6-3-14(4-7-17)18-12-27(31(2,28)29)13-19(18)22-25-20-8-5-15(9-21(20)26-22)16(10-23)11-24/h3-11,18-19,23H,12-13,24H2,1-2H3,(H,25,26)/b16-11+,23-10+/t18-,19+/m1/s1.
What are the key properties of (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine?
(Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine has a molecular weight of 439.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-imino-2-[2-[(3R,4S)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-3H-benzimidazol-5-yl]prop-1-en-1-amine is sourced from PubChem (CID 143821973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).