2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C22H29N3O6S2 — CID 28561386

IUPAC2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C22H29N3O6S2/c1-17-14-20(10-11-21(17)31-3)32(27,28)24(2)16-22(26)23-15-18-6-8-19(9-7-18)33(29,30)25-12-4-5-13-25/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyKIGLTNBCDHGFPB-UHFFFAOYSA-N
MW495.62 g/mol
LogP1.73
Rot. Bonds9

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 28561386) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID28561386
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C22H29N3O6S2/c1-17-14-20(10-11-21(17)31-3)32(27,28)24(2)16-22(26)23-15-18-6-8-19(9-7-18)33(29,30)25-12-4-5-13-25/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyKIGLTNBCDHGFPB-UHFFFAOYSA-N
XLogP1.73
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561285
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874698
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874647
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874576
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874657
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861835
2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875114
2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874671
2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874677

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 28561386) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is KIGLTNBCDHGFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-17-14-20(10-11-21(17)31-3)32(27,28)24(2)16-22(26)23-15-18-6-8-19(9-7-18)33(29,30)25-12-4-5-13-25/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 495.62 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 28561386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).