N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide

C20H27N2O3S+ — CID 1420558

IUPACN-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O3S/c1-17-9-11-18(12-10-17)22(16-19(23)15-21-13-5-6-14-21)26(24,25)20-7-3-2-4-8-20/h2-4,7-12,19,23H,5-6,13-16H2,1H3/p+1/t19-/m1/s1
InChIKeyDJZWPMWOJCHJCS-LJQANCHMSA-O
MW375.51 g/mol
LogP1.23
Rot. Bonds7

About N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide

N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1420558) has the molecular formula C20H27N2O3S+ and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1420558
Molecular FormulaC20H27N2O3S+
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC NameN-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O3S/c1-17-9-11-18(12-10-17)22(16-19(23)15-21-13-5-6-14-21)26(24,25)20-7-3-2-4-8-20/h2-4,7-12,19,23H,5-6,13-16H2,1H3/p+1/t19-/m1/s1
InChIKeyDJZWPMWOJCHJCS-LJQANCHMSA-O
XLogP1.23
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1390099
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825
N-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 7429800
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 6971071

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide (CID 1420558) is N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C[C@H](O)C[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is DJZWPMWOJCHJCS-LJQANCHMSA-O. The full InChI is InChI=1S/C20H26N2O3S/c1-17-9-11-18(12-10-17)22(16-19(23)15-21-13-5-6-14-21)26(24,25)20-7-3-2-4-8-20/h2-4,7-12,19,23H,5-6,13-16H2,1H3/p+1/t19-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 375.51 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1420558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).