4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C22H25N3O4S — CID 31784606

IUPAC4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)c1ccc(CN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-14(2)16-5-3-15(4-6-16)12-24(18-8-9-18)21(26)13-30-20-10-7-17(22(23)27)11-19(20)25(28)29/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H2,23,27)
InChIKeyOLYWBMWUJLBXCR-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.10
Rot. Bonds9

About 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 31784606) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID31784606
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)c1ccc(CN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-14(2)16-5-3-15(4-6-16)12-24(18-8-9-18)21(26)13-30-20-10-7-17(22(23)27)11-19(20)25(28)29/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H2,23,27)
InChIKeyOLYWBMWUJLBXCR-UHFFFAOYSA-N
XLogP4.10
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.10
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'}

Analyze 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059940
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 17495591
4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26881208
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592430
4-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-amino-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 120559362
N-cyclopropyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 39639775

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 31784606) is 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(C)c1ccc(CN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C2CC2)cc1.
What is the InChIKey of 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is OLYWBMWUJLBXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14(2)16-5-3-15(4-6-16)12-24(18-8-9-18)21(26)13-30-20-10-7-17(22(23)27)11-19(20)25(28)29/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H2,23,27).
What are the key properties of 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 427.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 31784606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).