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

C23H30N2O6S2 — CID 94020015

IUPAC(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30N2O6S2/c1-16(32-17-8-10-21(30-3)22(14-17)31-4)23(26)24-19-15-18(9-11-20(19)29-2)33(27,28)25-12-6-5-7-13-25/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyVWBKMLZBKZCLGD-MRXNPFEDSA-N
MW494.64 g/mol
LogP4.01
Rot. Bonds9

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

(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 94020015) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID94020015
Molecular FormulaC23H30N2O6S2
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30N2O6S2/c1-16(32-17-8-10-21(30-3)22(14-17)31-4)23(26)24-19-15-18(9-11-20(19)29-2)33(27,28)25-12-6-5-7-13-25/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyVWBKMLZBKZCLGD-MRXNPFEDSA-N
XLogP4.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512
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
(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
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfanylbenzamide
CID 16615167
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55425018
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
(2R)-2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-methylpropanamide
CID 41157023
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide (CID 94020015) is (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is VWBKMLZBKZCLGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-16(32-17-8-10-21(30-3)22(14-17)31-4)23(26)24-19-15-18(9-11-20(19)29-2)33(27,28)25-12-6-5-7-13-25/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,24,26)/t16-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 494.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 94020015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).