N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide

C18H29ClN2O3S2 — CID 132666477

IUPACN-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCSC(C)(C)C)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H29ClN2O3S2/c1-7-15(17(22)20-10-11-25-18(3,4)5)21(26(6,23)24)16-12-14(19)9-8-13(16)2/h8-9,12,15H,7,10-11H2,1-6H3,(H,20,22)
InChIKeyJERJTYYQOKFWRZ-UHFFFAOYSA-N
MW421.03 g/mol
LogP3.84
Rot. Bonds8

About N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide

N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132666477) has the molecular formula C18H29ClN2O3S2 and a molecular weight of 421.03 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132666477
Molecular FormulaC18H29ClN2O3S2
Molecular Weight421.03 g/mol
Exact Mass420.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCSC(C)(C)C)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H29ClN2O3S2/c1-7-15(17(22)20-10-11-25-18(3,4)5)21(26(6,23)24)16-12-14(19)9-8-13(16)2/h8-9,12,15H,7,10-11H2,1-6H3,(H,20,22)
InChIKeyJERJTYYQOKFWRZ-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 53.84
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

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide
CID 132672237
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132663380
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132674568
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132671738
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 132671648
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide (CID 132666477) is N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide is CCC(C(=O)NCCSC(C)(C)C)N(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is JERJTYYQOKFWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O3S2/c1-7-15(17(22)20-10-11-25-18(3,4)5)21(26(6,23)24)16-12-14(19)9-8-13(16)2/h8-9,12,15H,7,10-11H2,1-6H3,(H,20,22).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 421.03 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132666477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).