(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide

C23H31N3O5S2 — CID 26592832

IUPAC(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C23H31N3O5S2/c1-17(2)15-22(25-32(28,29)20-11-9-18(3)10-12-20)23(27)24-19-7-6-8-21(16-19)33(30,31)26-13-4-5-14-26/h6-12,16-17,22,25H,4-5,13-15H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyXEXYPXAPUXWRJK-QFIPXVFZSA-N
MW493.65 g/mol
LogP3.11
Rot. Bonds9

About (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide (PubChem CID 26592832) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
PubChem CID26592832
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C23H31N3O5S2/c1-17(2)15-22(25-32(28,29)20-11-9-18(3)10-12-20)23(27)24-19-7-6-8-21(16-19)33(30,31)26-13-4-5-14-26/h6-12,16-17,22,25H,4-5,13-15H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyXEXYPXAPUXWRJK-QFIPXVFZSA-N
XLogP3.11
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 40880076
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentanamide
CID 60580157
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
4-[(4-methylphenyl)sulfamoyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3291501
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 42154746
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
4-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 43007121
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)pentanamide
CID 43016745
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
The IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide (CID 26592832) is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
The InChIKey is XEXYPXAPUXWRJK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-17(2)15-22(25-32(28,29)20-11-9-18(3)10-12-20)23(27)24-19-7-6-8-21(16-19)33(30,31)26-13-4-5-14-26/h6-12,16-17,22,25H,4-5,13-15H2,1-3H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide has a molecular weight of 493.65 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide is sourced from PubChem (CID 26592832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).