(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine

C21H27N3O6S — CID 97003623

IUPAC(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
SMILESCOc1cc(N[C@@H]2CCCN(S(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)C2)cc(OC)c1
InChIInChI=1S/C21H27N3O6S/c1-14-8-18(24(25)26)11-21(15(14)2)31(27,28)23-7-5-6-16(13-23)22-17-9-19(29-3)12-20(10-17)30-4/h8-12,16,22H,5-7,13H2,1-4H3/t16-/m1/s1
InChIKeyHXFGNFVUQXMCGJ-MRXNPFEDSA-N
MW449.53 g/mol
LogP3.49
Rot. Bonds7

About (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine

(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine (PubChem CID 97003623) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
PubChem CID97003623
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
SMILESCOc1cc(N[C@@H]2CCCN(S(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)C2)cc(OC)c1
InChIInChI=1S/C21H27N3O6S/c1-14-8-18(24(25)26)11-21(15(14)2)31(27,28)23-7-5-6-16(13-23)22-17-9-19(29-3)12-20(10-17)30-4/h8-12,16,22H,5-7,13H2,1-4H3/t16-/m1/s1
InChIKeyHXFGNFVUQXMCGJ-MRXNPFEDSA-N
XLogP3.49
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
N-cyclohexyl-4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 35398892
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16962558
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120715277
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
The IUPAC name of (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine (CID 97003623) is (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine.
What is the SMILES notation for (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
The canonical SMILES for (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine is COc1cc(N[C@@H]2CCCN(S(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)C2)cc(OC)c1.
What is the InChIKey of (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
The InChIKey is HXFGNFVUQXMCGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-14-8-18(24(25)26)11-21(15(14)2)31(27,28)23-7-5-6-16(13-23)22-17-9-19(29-3)12-20(10-17)30-4/h8-12,16,22H,5-7,13H2,1-4H3/t16-/m1/s1.
What are the key properties of (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine has a molecular weight of 449.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine is sourced from PubChem (CID 97003623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).