N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline

C17H27N3O4S — CID 133393707

IUPACN-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CC(C)CN(CC(C)Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H27N3O4S/c1-12-8-13(2)10-19(9-12)11-14(3)18-15-6-5-7-16(25(4,23)24)17(15)20(21)22/h5-7,12-14,18H,8-11H2,1-4H3
InChIKeyLJRFXFMTTPJLRQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline

N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393707) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393707
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CC(C)CN(CC(C)Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H27N3O4S/c1-12-8-13(2)10-19(9-12)11-14(3)18-15-6-5-7-16(25(4,23)24)17(15)20(21)22/h5-7,12-14,18H,8-11H2,1-4H3
InChIKeyLJRFXFMTTPJLRQ-UHFFFAOYSA-N
XLogP2.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.78
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-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 133414391
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
CID 133414152
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
CID 133414465
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline (CID 133393707) is N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline is CC1CC(C)CN(CC(C)Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1.
What is the InChIKey of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is LJRFXFMTTPJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-12-8-13(2)10-19(9-12)11-14(3)18-15-6-5-7-16(25(4,23)24)17(15)20(21)22/h5-7,12-14,18H,8-11H2,1-4H3.
What are the key properties of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline?
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 369.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).