N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide

C21H28N3O4S+ — CID 9081697

IUPACN-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1ccccc1C
InChIInChI=1S/C21H27N3O4S/c1-16-6-4-5-7-17(16)14-21(25)22-19-15-18(8-9-20(19)28-3)29(26,27)24-12-10-23(2)11-13-24/h4-9,15H,10-14H2,1-3H3,(H,22,25)/p+1
InChIKeyNJLVITNDXAPUTN-UHFFFAOYSA-O
MW418.54 g/mol
LogP0.70
Rot. Bonds6

About N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide

N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide (PubChem CID 9081697) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
PubChem CID9081697
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1ccccc1C
InChIInChI=1S/C21H27N3O4S/c1-16-6-4-5-7-17(16)14-21(25)22-19-15-18(8-9-20(19)28-3)29(26,27)24-12-10-23(2)11-13-24/h4-9,15H,10-14H2,1-3H3,(H,22,25)/p+1
InChIKeyNJLVITNDXAPUTN-UHFFFAOYSA-O
XLogP0.70
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 9081620
ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
CID 9081700
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
2-(4-methoxyphenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92678134
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(2-methylphenyl)propanamide
CID 100747000
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017
2-(2-methoxyphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92673181
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-ylacetamide
CID 26065527

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide?
The IUPAC name of N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide (CID 9081697) is N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1ccccc1C.
What is the InChIKey of N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide?
The InChIKey is NJLVITNDXAPUTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-16-6-4-5-7-17(16)14-21(25)22-19-15-18(8-9-20(19)28-3)29(26,27)24-12-10-23(2)11-13-24/h4-9,15H,10-14H2,1-3H3,(H,22,25)/p+1.
What are the key properties of N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide?
N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 9081697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).