N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

C20H25N3O4S2 — CID 55425018

IUPACN-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C20H25N3O4S2/c1-14-6-8-18(27-3)17(12-14)22-20(24)15(2)28-19-9-7-16(13-21-19)29(25,26)23-10-4-5-11-23/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,24)
InChIKeyXLWRIFVPMQAASW-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.30
Rot. Bonds7

About N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 55425018) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID55425018
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C20H25N3O4S2/c1-14-6-8-18(27-3)17(12-14)22-20(24)15(2)28-19-9-7-16(13-21-19)29(25,26)23-10-4-5-11-23/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,24)
InChIKeyXLWRIFVPMQAASW-UHFFFAOYSA-N
XLogP3.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
(2S)-N-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7779790
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 94020015
(2S)-N-(2-phenylphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 41327672
N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625515
N-(3-fluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625514
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (CID 55425018) is N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is COc1ccc(C)cc1NC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is XLWRIFVPMQAASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-14-6-8-18(27-3)17(12-14)22-20(24)15(2)28-19-9-7-16(13-21-19)29(25,26)23-10-4-5-11-23/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,24).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 435.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 55425018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).