N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide

C20H25N3O5S — CID 31481771

IUPACN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc([C@H](CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)N2CCCC2)cc1
InChIInChI=1S/C20H25N3O5S/c1-15-5-10-18(13-19(15)23(24)25)29(26,27)21-14-20(22-11-3-4-12-22)16-6-8-17(28-2)9-7-16/h5-10,13,20-21H,3-4,11-12,14H2,1-2H3/t20-/m0/s1
InChIKeyAPVDLUQDYZTIAZ-FQEVSTJZSA-N
MW419.50 g/mol
LogP3.03
Rot. Bonds8

About N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 31481771) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID31481771
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc([C@H](CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)N2CCCC2)cc1
InChIInChI=1S/C20H25N3O5S/c1-15-5-10-18(13-19(15)23(24)25)29(26,27)21-14-20(22-11-3-4-12-22)16-6-8-17(28-2)9-7-16/h5-10,13,20-21H,3-4,11-12,14H2,1-2H3/t20-/m0/s1
InChIKeyAPVDLUQDYZTIAZ-FQEVSTJZSA-N
XLogP3.03
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 60529996
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
4-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 42912923
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
3-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 31481673
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 26942652
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
4-cyano-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169277
4-methoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
CID 16812930
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 46799908
N-[2-methoxy-4-[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]sulfamoyl]phenyl]acetamide
CID 41014795
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 31481771) is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide is COc1ccc([C@H](CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is APVDLUQDYZTIAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-5-10-18(13-19(15)23(24)25)29(26,27)21-14-20(22-11-3-4-12-22)16-6-8-17(28-2)9-7-16/h5-10,13,20-21H,3-4,11-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 31481771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).