4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

C16H22N4O5S2 — CID 1247634

IUPAC4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C16H22N4O5S2/c21-20(22)13-3-5-15(6-4-13)27(23,24)19-9-7-18(8-10-19)16(26)17-12-14-2-1-11-25-14/h3-6,14H,1-2,7-12H2,(H,17,26)/t14-/m0/s1
InChIKeyUMEZOGFKDMDUAS-AWEZNQCLSA-N
MW414.51 g/mol
LogP0.95
Rot. Bonds5

About 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (PubChem CID 1247634) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
PubChem CID1247634
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Name4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C16H22N4O5S2/c21-20(22)13-3-5-15(6-4-13)27(23,24)19-9-7-18(8-10-19)16(26)17-12-14-2-1-11-25-14/h3-6,14H,1-2,7-12H2,(H,17,26)/t14-/m0/s1
InChIKeyUMEZOGFKDMDUAS-AWEZNQCLSA-N
XLogP0.95
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 7364409
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
2-(4-nitrophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1310310
2-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1310311
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46294822

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (CID 1247634) is 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@@H]3CCCO3)CC2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is UMEZOGFKDMDUAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O5S2/c21-20(22)13-3-5-15(6-4-13)27(23,24)19-9-7-18(8-10-19)16(26)17-12-14-2-1-11-25-14/h3-6,14H,1-2,7-12H2,(H,17,26)/t14-/m0/s1.
What are the key properties of 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 414.51 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1247634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).