N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C22H29N3O4S2 — CID 46592950

IUPACN-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H29N3O4S2/c1-15-6-9-19(10-7-15)25-21(26)14-30-18(4)22(27)23-11-12-24-31(28,29)20-13-16(2)5-8-17(20)3/h5-10,13,18,24H,11-12,14H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyKODKKYXHIJSLES-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.77
Rot. Bonds10

About N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 46592950) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID46592950
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC NameN-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H29N3O4S2/c1-15-6-9-19(10-7-15)25-21(26)14-30-18(4)22(27)23-11-12-24-31(28,29)20-13-16(2)5-8-17(20)3/h5-10,13,18,24H,11-12,14H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyKODKKYXHIJSLES-UHFFFAOYSA-N
XLogP2.77
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
CID 55546184
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9480955
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
(2S)-N-(2,5-dimethylphenyl)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpropanamide
CID 7729734
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-(4-bromo-3-methylphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639564

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 46592950) is N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is KODKKYXHIJSLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-15-6-9-19(10-7-15)25-21(26)14-30-18(4)22(27)23-11-12-24-31(28,29)20-13-16(2)5-8-17(20)3/h5-10,13,18,24H,11-12,14H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 463.63 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 46592950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).