1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium

C20H33N4O4S+ — CID 9182271

IUPAC1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
SMILESCCC[NH+]1CCN(c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H32N4O4S/c1-4-7-21-8-10-22(11-9-21)19-6-5-18(13-20(19)24(25)26)29(27,28)23-14-16(2)12-17(3)15-23/h5-6,13,16-17H,4,7-12,14-15H2,1-3H3/p+1/t16-,17-/m0/s1
InChIKeyWMIQIWKSQQSVNW-IRXDYDNUSA-O
MW425.58 g/mol
LogP1.38
Rot. Bonds6

About 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium (PubChem CID 9182271) has the molecular formula C20H33N4O4S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium.

Molecular Properties

Compound Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
PubChem CID9182271
Molecular FormulaC20H33N4O4S+
Molecular Weight425.58 g/mol
Exact Mass425.22
IUPAC Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
SMILESCCC[NH+]1CCN(c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H32N4O4S/c1-4-7-21-8-10-22(11-9-21)19-6-5-18(13-20(19)24(25)26)29(27,28)23-14-16(2)12-17(3)15-23/h5-6,13,16-17H,4,7-12,14-15H2,1-3H3/p+1/t16-,17-/m0/s1
InChIKeyWMIQIWKSQQSVNW-IRXDYDNUSA-O
XLogP1.38
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
CID 42962412
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
CID 9212250
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium?
The IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium (CID 9182271) is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium.
What is the SMILES notation for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium?
The canonical SMILES for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium is CCC[NH+]1CCN(c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium?
The InChIKey is WMIQIWKSQQSVNW-IRXDYDNUSA-O. The full InChI is InChI=1S/C20H32N4O4S/c1-4-7-21-8-10-22(11-9-21)19-6-5-18(13-20(19)24(25)26)29(27,28)23-14-16(2)12-17(3)15-23/h5-6,13,16-17H,4,7-12,14-15H2,1-3H3/p+1/t16-,17-/m0/s1.
What are the key properties of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium?
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium has a molecular weight of 425.58 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium is sourced from PubChem (CID 9182271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).