N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

C14H21N3O5S — CID 42909440

IUPACN-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCON(C)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5S/c1-11-5-4-8-16(10-11)23(20,21)12-6-7-13(15(2)22-3)14(9-12)17(18)19/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyLTOPTUQMEFKNKV-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.01
Rot. Bonds5

About N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 42909440) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID42909440
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC NameN-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCON(C)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5S/c1-11-5-4-8-16(10-11)23(20,21)12-6-7-13(15(2)22-3)14(9-12)17(18)19/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyLTOPTUQMEFKNKV-UHFFFAOYSA-N
XLogP2.01
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
(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
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 100855954
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 42909440) is N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is CON(C)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is LTOPTUQMEFKNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-11-5-4-8-16(10-11)23(20,21)12-6-7-13(15(2)22-3)14(9-12)17(18)19/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 343.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 42909440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).