(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide

C21H26ClN3O4S2 — CID 41136736

IUPAC(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C21H26ClN3O4S2/c1-15(21(26)24-18-13-16(22)7-9-19(18)29-2)30-20-10-8-17(14-23-20)31(27,28)25-11-5-3-4-6-12-25/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyYKGVLKBZTCBTGV-OAHLLOKOSA-N
MW484.04 g/mol
LogP4.43
Rot. Bonds7

About (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide

(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 41136736) has the molecular formula C21H26ClN3O4S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID41136736
Molecular FormulaC21H26ClN3O4S2
Molecular Weight484.04 g/mol
Exact Mass483.11
IUPAC Name(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C21H26ClN3O4S2/c1-15(21(26)24-18-13-16(22)7-9-19(18)29-2)30-20-10-8-17(14-23-20)31(27,28)25-11-5-3-4-6-12-25/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyYKGVLKBZTCBTGV-OAHLLOKOSA-N
XLogP4.43
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
N-(2-methoxy-5-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55425018
(2S)-N-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7779790
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625515
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
(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
(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38969397
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 41136736) is (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1.
What is the InChIKey of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is YKGVLKBZTCBTGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClN3O4S2/c1-15(21(26)24-18-13-16(22)7-9-19(18)29-2)30-20-10-8-17(14-23-20)31(27,28)25-11-5-3-4-6-12-25/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 484.04 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 41136736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).