N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline

C20H25N3O5S — CID 9282061

IUPACN-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O5S/c1-15-4-3-11-22(14-15)29(26,27)18-9-10-19(20(12-18)23(24)25)21-13-16-5-7-17(28-2)8-6-16/h5-10,12,15,21H,3-4,11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyKWQFGDUQQWMCIC-OAHLLOKOSA-N
MW419.50 g/mol
LogP3.64
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline

N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline (PubChem CID 9282061) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
PubChem CID9282061
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O5S/c1-15-4-3-11-22(14-15)29(26,27)18-9-10-19(20(12-18)23(24)25)21-13-16-5-7-17(28-2)8-6-16/h5-10,12,15,21H,3-4,11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyKWQFGDUQQWMCIC-OAHLLOKOSA-N
XLogP3.64
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.64
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

4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
CID 9108698
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline (CID 9282061) is N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline is COc1ccc(CNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
The InChIKey is KWQFGDUQQWMCIC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-4-3-11-22(14-15)29(26,27)18-9-10-19(20(12-18)23(24)25)21-13-16-5-7-17(28-2)8-6-16/h5-10,12,15,21H,3-4,11,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline has a molecular weight of 419.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline is sourced from PubChem (CID 9282061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).