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

C22H26ClN5O2S — CID 155235940

IUPAC3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-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-/m0/s1
InChIKeyUCPYTQMFORNPOO-WMZOPIPTSA-N
MW460.00 g/mol
LogP4.14
Rot. Bonds7

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

3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide (PubChem CID 155235940) 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-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide
PubChem CID155235940
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-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-/m0/s1
InChIKeyUCPYTQMFORNPOO-WMZOPIPTSA-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
The IUPAC name of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide (CID 155235940) is 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-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-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
The InChIKey is UCPYTQMFORNPOO-WMZOPIPTSA-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-/m0/s1.
What are the key properties of 3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide?
3-chloro-N-(1H-imidazol-5-yl)-4-[methyl-[(3S)-1-[(1S)-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-[(1S)-1-phenylethyl]pyrrolidin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155235940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).