1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine

C17H26N4O6S2 — CID 39977653

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C17H26N4O6S2/c1-14-11-15(2)13-20(12-14)29(26,27)19-9-7-18(8-10-19)28(24,25)17-5-3-16(4-6-17)21(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyYHBLRTAOMGCUSQ-GJZGRUSLSA-N
MW446.55 g/mol
LogP1.12
Rot. Bonds5

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 39977653) has the molecular formula C17H26N4O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID39977653
Molecular FormulaC17H26N4O6S2
Molecular Weight446.55 g/mol
Exact Mass446.13
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C17H26N4O6S2/c1-14-11-15(2)13-20(12-14)29(26,27)19-9-7-18(8-10-19)28(24,25)17-5-3-16(4-6-17)21(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyYHBLRTAOMGCUSQ-GJZGRUSLSA-N
XLogP1.12
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.12
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 25336331
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472325
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472328
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane
CID 102398687
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine (CID 39977653) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine is C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is YHBLRTAOMGCUSQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N4O6S2/c1-14-11-15(2)13-20(12-14)29(26,27)19-9-7-18(8-10-19)28(24,25)17-5-3-16(4-6-17)21(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 446.55 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 39977653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).