N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide

C17H27ClN2O3S2 — CID 53285469

IUPACN-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide
SMILESCC(C)(C)SCCNC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H27ClN2O3S2/c1-17(2,3)24-12-10-19-16(21)9-6-11-20(25(4,22)23)15-8-5-7-14(18)13-15/h5,7-8,13H,6,9-12H2,1-4H3,(H,19,21)
InChIKeyINJUCKMPBGYDRH-UHFFFAOYSA-N
MW407.00 g/mol
LogP3.53
Rot. Bonds9

About N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide

N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide (PubChem CID 53285469) has the molecular formula C17H27ClN2O3S2 and a molecular weight of 407.00 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide
PubChem CID53285469
Molecular FormulaC17H27ClN2O3S2
Molecular Weight407.00 g/mol
Exact Mass406.12
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide
SMILESCC(C)(C)SCCNC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H27ClN2O3S2/c1-17(2,3)24-12-10-19-16(21)9-6-11-20(25(4,22)23)15-8-5-7-14(18)13-15/h5,7-8,13H,6,9-12H2,1-4H3,(H,19,21)
InChIKeyINJUCKMPBGYDRH-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-pentylbutanamide
CID 9173654
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
4-(3-chloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 53285167
3-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113143798
4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 9173514
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100654278
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581382
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781
4-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53285147
N-(2-tert-butylsulfanylethyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2290460

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide (CID 53285469) is N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide is CC(C)(C)SCCNC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide?
The InChIKey is INJUCKMPBGYDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O3S2/c1-17(2,3)24-12-10-19-16(21)9-6-11-20(25(4,22)23)15-8-5-7-14(18)13-15/h5,7-8,13H,6,9-12H2,1-4H3,(H,19,21).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide?
N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide has a molecular weight of 407.00 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-(3-chloro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53285469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).