2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H28N2O6S2 — CID 43904512

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C(C)Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N2O6S2/c1-15(31-16-7-9-20(29-3)21(13-16)30-4)22(25)23-18-14-17(8-10-19(18)28-2)32(26,27)24-11-5-6-12-24/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyXGKFDXPQMZRTRX-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.62
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 43904512) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID43904512
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C(C)Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N2O6S2/c1-15(31-16-7-9-20(29-3)21(13-16)30-4)22(25)23-18-14-17(8-10-19(18)28-2)32(26,27)24-11-5-6-12-24/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyXGKFDXPQMZRTRX-UHFFFAOYSA-N
XLogP3.62
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 94020015
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46807006
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55425018
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 26193223
2-methylsulfanyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 43077603
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfanylbenzamide
CID 16615167
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
CID 8746778

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 43904512) is 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C(C)Sc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is XGKFDXPQMZRTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-15(31-16-7-9-20(29-3)21(13-16)30-4)22(25)23-18-14-17(8-10-19(18)28-2)32(26,27)24-11-5-6-12-24/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,23,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 480.61 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 43904512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).