N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide

C21H31N3O4S+2 — CID 6964073

IUPACN-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(C[C@@H](O)C[NH+]1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-22-12-14-23(15-13-22)16-18(25)17-24(20-10-6-7-11-21(20)28-2)29(26,27)19-8-4-3-5-9-19/h3-11,18,25H,12-17H2,1-2H3/p+2/t18-/m0/s1
InChIKeyROEDVRJYHNDCCT-SFHVURJKSA-P
MW421.56 g/mol
LogP-1.34
Rot. Bonds8

About N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 6964073) has the molecular formula C21H31N3O4S+2 and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID6964073
Molecular FormulaC21H31N3O4S+2
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(C[C@@H](O)C[NH+]1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-22-12-14-23(15-13-22)16-18(25)17-24(20-10-6-7-11-21(20)28-2)29(26,27)19-8-4-3-5-9-19/h3-11,18,25H,12-17H2,1-2H3/p+2/t18-/m0/s1
InChIKeyROEDVRJYHNDCCT-SFHVURJKSA-P
XLogP-1.34
TPSA75.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium
CID 3431498
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 4598465
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44657756
N-[2-hydroxy-3-(4-methyl-N-methylsulfonylanilino)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 16801172
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3152323
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
CID 44657317
N-[3-(dibutylamino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3715769
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 45127373

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 6964073) is N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1N(C[C@@H](O)C[NH+]1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is ROEDVRJYHNDCCT-SFHVURJKSA-P. The full InChI is InChI=1S/C21H29N3O4S/c1-22-12-14-23(15-13-22)16-18(25)17-24(20-10-6-7-11-21(20)28-2)29(26,27)19-8-4-3-5-9-19/h3-11,18,25H,12-17H2,1-2H3/p+2/t18-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 421.56 g/mol, XLogP of -1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 6964073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).