2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide

C18H29N3O3S2 — CID 41481598

IUPAC2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C18H29N3O3S2/c1-14(2)15(3)20-17(22)13-25-18-9-8-16(12-19-18)26(23,24)21-10-6-4-5-7-11-21/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyDDCHNIBFISVAIQ-HNNXBMFYSA-N
MW399.58 g/mol
LogP2.90
Rot. Bonds7

About 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide

2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 41481598) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID41481598
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C18H29N3O3S2/c1-14(2)15(3)20-17(22)13-25-18-9-8-16(12-19-18)26(23,24)21-10-6-4-5-7-11-21/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyDDCHNIBFISVAIQ-HNNXBMFYSA-N
XLogP2.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 43029124
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-(1-naphthalen-1-ylethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 46608825
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 41061664
N-(4-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117204
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7593941
N-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 41481598) is 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide is CC(C)[C@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1.
What is the InChIKey of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is DDCHNIBFISVAIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-14(2)15(3)20-17(22)13-25-18-9-8-16(12-19-18)26(23,24)21-10-6-4-5-7-11-21/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 399.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 41481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).