3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide

C22H26ClN5O2S — CID 155235937

IUPAC3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide
SMILESC[C@H](c1ccccc1)N1CC[C@H](N(C)c2ccc(S(=O)(=O)Nc3cnc[nH]3)cc2Cl)C1
InChIInChI=1S/C22H26ClN5O2S/c1-16(17-6-4-3-5-7-17)28-11-10-18(14-28)27(2)21-9-8-19(12-20(21)23)31(29,30)26-22-13-24-15-25-22/h3-9,12-13,15-16,18,26H,10-11,14H2,1-2H3,(H,24,25)/t16-,18+/m1/s1
InChIKeyUCPYTQMFORNPOO-AEFFLSMTSA-N
MW460.00 g/mol
LogP4.14
Rot. Bonds7

About 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide

3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide (PubChem CID 155235937) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide
PubChem CID155235937
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide
SMILESC[C@H](c1ccccc1)N1CC[C@H](N(C)c2ccc(S(=O)(=O)Nc3cnc[nH]3)cc2Cl)C1
InChIInChI=1S/C22H26ClN5O2S/c1-16(17-6-4-3-5-7-17)28-11-10-18(14-28)27(2)21-9-8-19(12-20(21)23)31(29,30)26-22-13-24-15-25-22/h3-9,12-13,15-16,18,26H,10-11,14H2,1-2H3,(H,24,25)/t16-,18+/m1/s1
InChIKeyUCPYTQMFORNPOO-AEFFLSMTSA-N
XLogP4.14
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11706553
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-(3-chlorophenyl)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405229
N-(3-chlorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405719
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 86295654
US9656955, Example 328
CID 86297865
US9656955, Example 194
CID 90404158
US9656955, Example 314
CID 90404246
US9656955, Example 94
CID 90404588
US9656955, Example 93
CID 90404930
US9656955, Example 202
CID 90404943
US9656955, Example 333
CID 90404950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
The IUPAC name of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide (CID 155235937) is 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide is C[C@H](c1ccccc1)N1CC[C@H](N(C)c2ccc(S(=O)(=O)Nc3cnc[nH]3)cc2Cl)C1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
The InChIKey is UCPYTQMFORNPOO-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-16(17-6-4-3-5-7-17)28-11-10-18(14-28)27(2)21-9-8-19(12-20(21)23)31(29,30)26-22-13-24-15-25-22/h3-9,12-13,15-16,18,26H,10-11,14H2,1-2H3,(H,24,25)/t16-,18+/m1/s1.
What are the key properties of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide has a molecular weight of 460.00 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155235937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).