N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide

C24H29ClFN3O4S — CID 3190458

IUPACN-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccc(F)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H29ClFN3O4S/c1-15-6-8-17(9-7-15)27-21(30)13-34(33)14-22(31)29(16(2)23(32)28-24(3,4)5)18-10-11-20(26)19(25)12-18/h6-12,16H,13-14H2,1-5H3,(H,27,30)(H,28,32)
InChIKeyVTXVGDVPZMQJJE-UHFFFAOYSA-N
MW510.03 g/mol
LogP3.81
Rot. Bonds8

About N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide

N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide (PubChem CID 3190458) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
PubChem CID3190458
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC NameN-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccc(F)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H29ClFN3O4S/c1-15-6-8-17(9-7-15)27-21(30)13-34(33)14-22(31)29(16(2)23(32)28-24(3,4)5)18-10-11-20(26)19(25)12-18/h6-12,16H,13-14H2,1-5H3,(H,27,30)(H,28,32)
InChIKeyVTXVGDVPZMQJJE-UHFFFAOYSA-N
XLogP3.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452311
(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51602825
(2R)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51602824
(2R)-2-[4-chloro-N-[2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 98097412
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 3182071
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
CID 98092162

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
The IUPAC name of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide (CID 3190458) is N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide.
What is the SMILES notation for N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
The canonical SMILES for N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide is Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccc(F)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
The InChIKey is VTXVGDVPZMQJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-15-6-8-17(9-7-15)27-21(30)13-34(33)14-22(31)29(16(2)23(32)28-24(3,4)5)18-10-11-20(26)19(25)12-18/h6-12,16H,13-14H2,1-5H3,(H,27,30)(H,28,32).
What are the key properties of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide?
N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide has a molecular weight of 510.03 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide is sourced from PubChem (CID 3190458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).