N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide

C24H29N2O3S+ — CID 6971071

IUPACN-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C24H28N2O3S/c1-19-11-13-22(14-12-19)30(28,29)26(18-21(27)17-25-15-4-5-16-25)24-10-6-8-20-7-2-3-9-23(20)24/h2-3,6-14,21,27H,4-5,15-18H2,1H3/p+1/t21-/m1/s1
InChIKeyNHRFXQSQARCIKK-OAQYLSRUSA-O
MW425.57 g/mol
LogP2.38
Rot. Bonds7

About N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide

N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide (PubChem CID 6971071) has the molecular formula C24H29N2O3S+ and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
PubChem CID6971071
Molecular FormulaC24H29N2O3S+
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC NameN-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C24H28N2O3S/c1-19-11-13-22(14-12-19)30(28,29)26(18-21(27)17-25-15-4-5-16-25)24-10-6-8-20-7-2-3-9-23(20)24/h2-3,6-14,21,27H,4-5,15-18H2,1H3/p+1/t21-/m1/s1
InChIKeyNHRFXQSQARCIKK-OAQYLSRUSA-O
XLogP2.38
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
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-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 3346983
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-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
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-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide (CID 6971071) is N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCC2)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide?
The InChIKey is NHRFXQSQARCIKK-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H28N2O3S/c1-19-11-13-22(14-12-19)30(28,29)26(18-21(27)17-25-15-4-5-16-25)24-10-6-8-20-7-2-3-9-23(20)24/h2-3,6-14,21,27H,4-5,15-18H2,1H3/p+1/t21-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide?
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide has a molecular weight of 425.57 g/mol, XLogP of 2.38, 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]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide is sourced from PubChem (CID 6971071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).