(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine

C18H28N4O4S — CID 98773617

IUPAC(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine
SMILESC[C@@H]1CN(C)CC[C@H]1N(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H28N4O4S/c1-14-13-19(2)11-8-16(14)20(3)17-7-6-15(22(23)24)12-18(17)27(25,26)21-9-4-5-10-21/h6-7,12,14,16H,4-5,8-11,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyKETBOAPSXYQWFS-GDBMZVCRSA-N
MW396.51 g/mol
LogP2.16
Rot. Bonds5

About (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine

(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine (PubChem CID 98773617) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine.

Molecular Properties

Compound Name(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine
PubChem CID98773617
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine
SMILESC[C@@H]1CN(C)CC[C@H]1N(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H28N4O4S/c1-14-13-19(2)11-8-16(14)20(3)17-7-6-15(22(23)24)12-18(17)27(25,26)21-9-4-5-10-21/h6-7,12,14,16H,4-5,8-11,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyKETBOAPSXYQWFS-GDBMZVCRSA-N
XLogP2.16
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.16
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

N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
CID 54086250
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine?
The IUPAC name of (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine (CID 98773617) is (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine.
What is the SMILES notation for (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine?
The canonical SMILES for (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine is C[C@@H]1CN(C)CC[C@H]1N(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine?
The InChIKey is KETBOAPSXYQWFS-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-14-13-19(2)11-8-16(14)20(3)17-7-6-15(22(23)24)12-18(17)27(25,26)21-9-4-5-10-21/h6-7,12,14,16H,4-5,8-11,13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine?
(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine has a molecular weight of 396.51 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine is sourced from PubChem (CID 98773617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).