N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide

C21H24N2O5S — CID 7509760

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15(2)17-5-3-16(4-6-17)13-22(20-11-12-29(27,28)14-20)21(24)18-7-9-19(10-8-18)23(25)26/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
InChIKeyUZHVXNOFMCHUPQ-FQEVSTJZSA-N
MW416.50 g/mol
LogP3.55
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 7509760) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID7509760
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15(2)17-5-3-16(4-6-17)13-22(20-11-12-29(27,28)14-20)21(24)18-7-9-19(10-8-18)23(25)26/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
InChIKeyUZHVXNOFMCHUPQ-FQEVSTJZSA-N
XLogP3.55
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
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-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 7123375
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3361975
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 7509760) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide is CC(C)c1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is UZHVXNOFMCHUPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(2)17-5-3-16(4-6-17)13-22(20-11-12-29(27,28)14-20)21(24)18-7-9-19(10-8-18)23(25)26/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 416.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 7509760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).