4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide

C22H24ClN3O4S — CID 97064805

IUPAC4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H24ClN3O4S/c1-31-12-11-19(25-21(27)15-9-10-17(23)20(13-15)26(29)30)22(28)24-18-8-4-6-14-5-2-3-7-16(14)18/h2-3,5,7,9-10,13,18-19H,4,6,8,11-12H2,1H3,(H,24,28)(H,25,27)/t18-,19-/m0/s1
InChIKeyBJKXNSSTDWPPNW-OALUTQOASA-N
MW461.97 g/mol
LogP4.29
Rot. Bonds8

About 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide (PubChem CID 97064805) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
PubChem CID97064805
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H24ClN3O4S/c1-31-12-11-19(25-21(27)15-9-10-17(23)20(13-15)26(29)30)22(28)24-18-8-4-6-14-5-2-3-7-16(14)18/h2-3,5,7,9-10,13,18-19H,4,6,8,11-12H2,1H3,(H,24,28)(H,25,27)/t18-,19-/m0/s1
InChIKeyBJKXNSSTDWPPNW-OALUTQOASA-N
XLogP4.29
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide with MolForge

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Related Compounds

4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
CID 8927013
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 26198801
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865948
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
4-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9210195
6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 124651562
4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891552
N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24645400

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide (CID 97064805) is 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide is CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide?
The InChIKey is BJKXNSSTDWPPNW-OALUTQOASA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-31-12-11-19(25-21(27)15-9-10-17(23)20(13-15)26(29)30)22(28)24-18-8-4-6-14-5-2-3-7-16(14)18/h2-3,5,7,9-10,13,18-19H,4,6,8,11-12H2,1H3,(H,24,28)(H,25,27)/t18-,19-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide has a molecular weight of 461.97 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 97064805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).