2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide

C29H34ClN3O4S — CID 17091582

IUPAC2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-21-8-14-24(15-9-21)38(35,36)33-18-16-32(17-19-33)28-25(30)6-5-7-26(28)31-27(34)20-37-23-12-10-22(11-13-23)29(2,3)4/h5-15H,16-20H2,1-4H3,(H,31,34)
InChIKeyBUHLJSRIGUIYME-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.47
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide

2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide (PubChem CID 17091582) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide
PubChem CID17091582
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-21-8-14-24(15-9-21)38(35,36)33-18-16-32(17-19-33)28-25(30)6-5-7-26(28)31-27(34)20-37-23-12-10-22(11-13-23)29(2,3)4/h5-15H,16-20H2,1-4H3,(H,31,34)
InChIKeyBUHLJSRIGUIYME-UHFFFAOYSA-N
XLogP5.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17092007
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17091998
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17177111
N-(2-chlorophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6491403
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
N-(2,6-dichlorophenyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 3987191
N-(3-chloro-2-piperidin-1-ylphenyl)-2-(4-nitrophenoxy)acetamide
CID 1252873
N-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)acetamide
CID 759065
N-(2-methoxy-5-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1084118
2-(4-pyrrolidin-1-ylsulfonylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 45374722

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide (CID 17091582) is 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide?
The InChIKey is BUHLJSRIGUIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21-8-14-24(15-9-21)38(35,36)33-18-16-32(17-19-33)28-25(30)6-5-7-26(28)31-27(34)20-37-23-12-10-22(11-13-23)29(2,3)4/h5-15H,16-20H2,1-4H3,(H,31,34).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide?
2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide has a molecular weight of 556.13 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17091582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).