(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine

C20H29N3O6S — CID 100855954

IUPAC(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](C4OCCO4)C3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H29N3O6S/c1-15-4-2-9-22(13-15)30(26,27)17-6-7-18(19(12-17)23(24)25)21-8-3-5-16(14-21)20-28-10-11-29-20/h6-7,12,15-16,20H,2-5,8-11,13-14H2,1H3/t15-,16-/m1/s1
InChIKeyUECKCFOCOPIALP-HZPDHXFCSA-N
MW439.53 g/mol
LogP2.60
Rot. Bonds5

About (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine

(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine (PubChem CID 100855954) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
PubChem CID100855954
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](C4OCCO4)C3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H29N3O6S/c1-15-4-2-9-22(13-15)30(26,27)17-6-7-18(19(12-17)23(24)25)21-8-3-5-16(14-21)20-28-10-11-29-20/h6-7,12,15-16,20H,2-5,8-11,13-14H2,1H3/t15-,16-/m1/s1
InChIKeyUECKCFOCOPIALP-HZPDHXFCSA-N
XLogP2.60
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
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

(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
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)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine (CID 100855954) is (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine is C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H](C4OCCO4)C3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The InChIKey is UECKCFOCOPIALP-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-15-4-2-9-22(13-15)30(26,27)17-6-7-18(19(12-17)23(24)25)21-8-3-5-16(14-21)20-28-10-11-29-20/h6-7,12,15-16,20H,2-5,8-11,13-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine?
(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine has a molecular weight of 439.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 100855954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).