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

C21H23ClN2O5S — CID 41019642

IUPAC4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-14(2)16-5-3-15(4-6-16)12-23(18-9-10-30(28,29)13-18)21(25)17-7-8-19(22)20(11-17)24(26)27/h3-8,11,14,18H,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyBQSVRYVFJVBFRJ-SFHVURJKSA-N
MW450.94 g/mol
LogP4.20
Rot. Bonds6

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

4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 41019642) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID41019642
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCC(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-14(2)16-5-3-15(4-6-16)12-23(18-9-10-30(28,29)13-18)21(25)17-7-8-19(22)20(11-17)24(26)27/h3-8,11,14,18H,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyBQSVRYVFJVBFRJ-SFHVURJKSA-N
XLogP4.20
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.20
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-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 3366238
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 17495591
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-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 7259814
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 41019642) is 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide is CC(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is BQSVRYVFJVBFRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-14(2)16-5-3-15(4-6-16)12-23(18-9-10-30(28,29)13-18)21(25)17-7-8-19(22)20(11-17)24(26)27/h3-8,11,14,18H,9-10,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 450.94 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 41019642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).