N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide

C23H29N3O4S — CID 38254442

IUPACN-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCOCCNC(=O)CSc1ccccc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)26-21(28)16-9-11-17(12-10-16)25-22(29)18-7-5-6-8-19(18)31-15-20(27)24-13-14-30-4/h5-12H,13-15H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyKFBCHXXRPMSHRJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.32
Rot. Bonds9

About N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide

N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 38254442) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID38254442
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCOCCNC(=O)CSc1ccccc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)26-21(28)16-9-11-17(12-10-16)25-22(29)18-7-5-6-8-19(18)31-15-20(27)24-13-14-30-4/h5-12H,13-15H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyKFBCHXXRPMSHRJ-UHFFFAOYSA-N
XLogP3.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.32
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

N-(4-iodophenyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 55342144
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17474009
N-(2-amino-2-methylpropyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119627706
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(1-phenylethyl)benzamide
CID 55334460
N-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 55335321
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
4-N-tert-butyl-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 47437380
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-chloro-N-[4-(2-methoxyethylcarbamoyl)phenyl]benzamide
CID 17218190
2-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218177
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605624

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide (CID 38254442) is N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide is COCCNC(=O)CSc1ccccc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is KFBCHXXRPMSHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2,3)26-21(28)16-9-11-17(12-10-16)25-22(29)18-7-5-6-8-19(18)31-15-20(27)24-13-14-30-4/h5-12H,13-15H2,1-4H3,(H,24,27)(H,25,29)(H,26,28).
What are the key properties of N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylcarbamoyl)phenyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 38254442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).