N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

C16H23N3O4S — CID 133439088

IUPACN-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESC=C(C)CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4S/c1-13(2)12-17(3)15-8-7-14(11-16(15)19(20)21)24(22,23)18-9-5-4-6-10-18/h7-8,11H,1,4-6,9-10,12H2,2-3H3
InChIKeyPILHBGUPTQOEIT-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.78
Rot. Bonds6

About N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline

N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 133439088) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID133439088
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESC=C(C)CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4S/c1-13(2)12-17(3)15-8-7-14(11-16(15)19(20)21)24(22,23)18-9-5-4-6-10-18/h7-8,11H,1,4-6,9-10,12H2,2-3H3
InChIKeyPILHBGUPTQOEIT-UHFFFAOYSA-N
XLogP2.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol
CID 96521916
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 133439088) is N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is C=C(C)CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is PILHBGUPTQOEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-13(2)12-17(3)15-8-7-14(11-16(15)19(20)21)24(22,23)18-9-5-4-6-10-18/h7-8,11H,1,4-6,9-10,12H2,2-3H3.
What are the key properties of N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 353.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 133439088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).