2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C14H18N2O4S — CID 7334040

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC[C@H]1CCCO1
InChIInChI=1S/C14H18N2O4S/c17-14(15-8-13-2-1-7-20-13)10-21-9-11-3-5-12(6-4-11)16(18)19/h3-6,13H,1-2,7-10H2,(H,15,17)/t13-/m1/s1
InChIKeyDEECDHCTYWCTSU-CYBMUJFWSA-N
MW310.37 g/mol
LogP2.12
Rot. Bonds7

About 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 7334040) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID7334040
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC[C@H]1CCCO1
InChIInChI=1S/C14H18N2O4S/c17-14(15-8-13-2-1-7-20-13)10-21-9-11-3-5-12(6-4-11)16(18)19/h3-6,13H,1-2,7-10H2,(H,15,17)/t13-/m1/s1
InChIKeyDEECDHCTYWCTSU-CYBMUJFWSA-N
XLogP2.12
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.12
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

N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610
3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide
CID 2861082
N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892
(2S)-2-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 894829
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97213864
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41001263
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 133200042
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4286075
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 17362103

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 7334040) is 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NC[C@H]1CCCO1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DEECDHCTYWCTSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(15-8-13-2-1-7-20-13)10-21-9-11-3-5-12(6-4-11)16(18)19/h3-6,13H,1-2,7-10H2,(H,15,17)/t13-/m1/s1.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 310.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7334040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).