4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

C21H22ClN3O4S — CID 26198801

IUPAC4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H22ClN3O4S/c1-30-10-9-18(21(27)23-16-7-5-13-3-2-4-14(13)11-16)24-20(26)15-6-8-17(22)19(12-15)25(28)29/h5-8,11-12,18H,2-4,9-10H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyRKHJBUAXBSWHKR-SFHVURJKSA-N
MW447.94 g/mol
LogP4.23
Rot. Bonds8

About 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 26198801) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID26198801
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H22ClN3O4S/c1-30-10-9-18(21(27)23-16-7-5-13-3-2-4-14(13)11-16)24-20(26)15-6-8-17(22)19(12-15)25(28)29/h5-8,11-12,18H,2-4,9-10H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyRKHJBUAXBSWHKR-SFHVURJKSA-N
XLogP4.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.23
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'}

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Related Compounds

N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
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CID 7062973
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
4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24645400
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
(2R)-2-amino-N-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutanamide
CID 104906781
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177
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
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 26198801) is 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is RKHJBUAXBSWHKR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-30-10-9-18(21(27)23-16-7-5-13-3-2-4-14(13)11-16)24-20(26)15-6-8-17(22)19(12-15)25(28)29/h5-8,11-12,18H,2-4,9-10H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 447.94 g/mol, XLogP of 4.23, 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)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 26198801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).