N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C21H27ClN2O4S2 — CID 2286537

IUPACN-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O4S2/c1-21(2,3)29-14-13-23-20(25)15-24(17-7-5-16(22)6-8-17)30(26,27)19-11-9-18(28-4)10-12-19/h5-12H,13-15H2,1-4H3,(H,23,25)
InChIKeyASFKYHPZRNAQDZ-UHFFFAOYSA-N
MW471.04 g/mol
LogP4.19
Rot. Bonds9

About N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 2286537) has the molecular formula C21H27ClN2O4S2 and a molecular weight of 471.04 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID2286537
Molecular FormulaC21H27ClN2O4S2
Molecular Weight471.04 g/mol
Exact Mass470.11
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O4S2/c1-21(2,3)29-14-13-23-20(25)15-24(17-7-5-16(22)6-8-17)30(26,27)19-11-9-18(28-4)10-12-19/h5-12H,13-15H2,1-4H3,(H,23,25)
InChIKeyASFKYHPZRNAQDZ-UHFFFAOYSA-N
XLogP4.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30228923
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126153789
N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30266645
N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2290295
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 126271049
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-phenylacetamide
CID 1334368
2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-N-phenylacetamide
CID 4882632
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881238
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30201233

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 2286537) is N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is ASFKYHPZRNAQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S2/c1-21(2,3)29-14-13-23-20(25)15-24(17-7-5-16(22)6-8-17)30(26,27)19-11-9-18(28-4)10-12-19/h5-12H,13-15H2,1-4H3,(H,23,25).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 471.04 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2286537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).