(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol

C16H24N4O6S — CID 98794924

IUPAC(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol
SMILESCN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N4O6S/c1-17-4-6-18(7-5-17)27(25,26)14-2-3-15(16(9-14)20(23)24)19-10-13(22)8-12(19)11-21/h2-3,9,12-13,21-22H,4-8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyAJBKUCIPRYHNBX-STQMWFEESA-N
MW400.46 g/mol
LogP-0.54
Rot. Bonds5

About (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol

(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol (PubChem CID 98794924) has the molecular formula C16H24N4O6S and a molecular weight of 400.46 g/mol. Its IUPAC name is (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol
PubChem CID98794924
Molecular FormulaC16H24N4O6S
Molecular Weight400.46 g/mol
Exact Mass400.14
IUPAC Name(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol
SMILESCN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N4O6S/c1-17-4-6-18(7-5-17)27(25,26)14-2-3-15(16(9-14)20(23)24)19-10-13(22)8-12(19)11-21/h2-3,9,12-13,21-22H,4-8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyAJBKUCIPRYHNBX-STQMWFEESA-N
XLogP-0.54
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 133334681
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
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
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol (CID 98794924) is (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol is CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol?
The InChIKey is AJBKUCIPRYHNBX-STQMWFEESA-N. The full InChI is InChI=1S/C16H24N4O6S/c1-17-4-6-18(7-5-17)27(25,26)14-2-3-15(16(9-14)20(23)24)19-10-13(22)8-12(19)11-21/h2-3,9,12-13,21-22H,4-8,10-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol?
(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol has a molecular weight of 400.46 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol is sourced from PubChem (CID 98794924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).