2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide

C22H23ClN4O5S — CID 55971177

IUPAC2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(=O)NC2CC2)c(Cl)c1
InChIInChI=1S/C22H23ClN4O5S/c1-33-10-9-19(26-20(28)13-3-2-4-16(11-13)27(31)32)22(30)25-15-7-8-17(18(23)12-15)21(29)24-14-5-6-14/h2-4,7-8,11-12,14,19H,5-6,9-10H2,1H3,(H,24,29)(H,25,30)(H,26,28)
InChIKeySINDMBAVEZRMQD-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.63
Rot. Bonds10

About 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide

2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide (PubChem CID 55971177) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
PubChem CID55971177
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(=O)NC2CC2)c(Cl)c1
InChIInChI=1S/C22H23ClN4O5S/c1-33-10-9-19(26-20(28)13-3-2-4-16(11-13)27(31)32)22(30)25-15-7-8-17(18(23)12-15)21(29)24-14-5-6-14/h2-4,7-8,11-12,14,19H,5-6,9-10H2,1H3,(H,24,29)(H,25,30)(H,26,28)
InChIKeySINDMBAVEZRMQD-UHFFFAOYSA-N
XLogP3.63
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55845552
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
CID 55641796
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 26993785
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 119510334

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide (CID 55971177) is 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(=O)NC2CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide?
The InChIKey is SINDMBAVEZRMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-33-10-9-19(26-20(28)13-3-2-4-16(11-13)27(31)32)22(30)25-15-7-8-17(18(23)12-15)21(29)24-14-5-6-14/h2-4,7-8,11-12,14,19H,5-6,9-10H2,1H3,(H,24,29)(H,25,30)(H,26,28).
What are the key properties of 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide?
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide has a molecular weight of 490.97 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide is sourced from PubChem (CID 55971177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).