(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine

C22H34N4O4S — CID 129419099

IUPAC(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
SMILESC[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H34N4O4S/c1-17-8-9-18(2)25(17)19-7-6-12-23(16-19)21-11-10-20(15-22(21)26(27)28)31(29,30)24-13-4-3-5-14-24/h10-11,15,17-19H,3-9,12-14,16H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyXZYJFTCOIUPDHU-QRVBRYPASA-N
MW450.61 g/mol
LogP3.61
Rot. Bonds5

About (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine

(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine (PubChem CID 129419099) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
PubChem CID129419099
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
SMILESC[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H34N4O4S/c1-17-8-9-18(2)25(17)19-7-6-12-23(16-19)21-11-10-20(15-22(21)26(27)28)31(29,30)24-13-4-3-5-14-24/h10-11,15,17-19H,3-9,12-14,16H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyXZYJFTCOIUPDHU-QRVBRYPASA-N
XLogP3.61
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.61
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

1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 100855954
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine?
The IUPAC name of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine (CID 129419099) is (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine.
What is the SMILES notation for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine?
The canonical SMILES for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine is C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine?
The InChIKey is XZYJFTCOIUPDHU-QRVBRYPASA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-17-8-9-18(2)25(17)19-7-6-12-23(16-19)21-11-10-20(15-22(21)26(27)28)31(29,30)24-13-4-3-5-14-24/h10-11,15,17-19H,3-9,12-14,16H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine?
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine has a molecular weight of 450.61 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine is sourced from PubChem (CID 129419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).