2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide

C22H23N5O5S2 — CID 11488950

IUPAC2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cnc(N)nc3)C2)cc1
InChIInChI=1S/C22H23N5O5S2/c1-33(29,30)20-5-3-2-4-19(20)15-6-8-16(9-7-15)21(28)27-11-10-17(14-27)26-34(31,32)18-12-24-22(23)25-13-18/h2-9,12-13,17,26H,10-11,14H2,1H3,(H2,23,24,25)
InChIKeyCVZUFOGLCWXAFT-UHFFFAOYSA-N
MW501.59 g/mol
LogP1.32
Rot. Bonds6

About 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide

2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide (PubChem CID 11488950) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide
PubChem CID11488950
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC Name2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cnc(N)nc3)C2)cc1
InChIInChI=1S/C22H23N5O5S2/c1-33(29,30)20-5-3-2-4-19(20)15-6-8-16(9-7-15)21(28)27-11-10-17(14-27)26-34(31,32)18-12-24-22(23)25-13-18/h2-9,12-13,17,26H,10-11,14H2,1H3,(H2,23,24,25)
InChIKeyCVZUFOGLCWXAFT-UHFFFAOYSA-N
XLogP1.32
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]-1H-indole-5-sulfonamide
CID 11353212
N-[1-[4-(2-hydroxyphenyl)benzoyl]piperidin-4-yl]methanesulfonamide
CID 118767374
N-[1-(4-aminobenzoyl)piperidin-3-yl]methanesulfonamide
CID 60945770
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)pyrimidine-5-sulfonamide
CID 62156639
3,4-dimethyl-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563684
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119411623
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone
CID 124575218
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326316
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
N-[1-[2-(2-methyl-6-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848561
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 163283100

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide?
The IUPAC name of 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide (CID 11488950) is 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide?
The canonical SMILES for 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cnc(N)nc3)C2)cc1.
What is the InChIKey of 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide?
The InChIKey is CVZUFOGLCWXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-33(29,30)20-5-3-2-4-19(20)15-6-8-16(9-7-15)21(28)27-11-10-17(14-27)26-34(31,32)18-12-24-22(23)25-13-18/h2-9,12-13,17,26H,10-11,14H2,1H3,(H2,23,24,25).
What are the key properties of 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide?
2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide has a molecular weight of 501.59 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[4-(2-methylsulfonylphenyl)benzoyl]pyrrolidin-3-yl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 11488950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).