2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

C23H32N4O3S2 — CID 24580145

IUPAC2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCN(CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccccc1
InChIInChI=1S/C23H32N4O3S2/c1-26(20-10-5-4-6-11-20)15-9-14-24-22(28)19-31-23-13-12-21(18-25-23)32(29,30)27-16-7-2-3-8-17-27/h4-6,10-13,18H,2-3,7-9,14-17,19H2,1H3,(H,24,28)
InChIKeyLAYDSYBMRLLPJX-UHFFFAOYSA-N
MW476.67 g/mol
LogP3.38
Rot. Bonds10

About 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 24580145) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
PubChem CID24580145
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC Name2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCN(CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccccc1
InChIInChI=1S/C23H32N4O3S2/c1-26(20-10-5-4-6-11-20)15-9-14-24-22(28)19-31-23-13-12-21(18-25-23)32(29,30)27-16-7-2-3-8-17-27/h4-6,10-13,18H,2-3,7-9,14-17,19H2,1H3,(H,24,28)
InChIKeyLAYDSYBMRLLPJX-UHFFFAOYSA-N
XLogP3.38
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
N-(3-methyl-1-phenylbutyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 43029124
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
CID 26178010
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 41061664
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
2-(2-chlorophenyl)sulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 26554097

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 24580145) is 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.
What is the SMILES notation for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The canonical SMILES for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is CN(CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccccc1.
What is the InChIKey of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The InChIKey is LAYDSYBMRLLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-26(20-10-5-4-6-11-20)15-9-14-24-22(28)19-31-23-13-12-21(18-25-23)32(29,30)27-16-7-2-3-8-17-27/h4-6,10-13,18H,2-3,7-9,14-17,19H2,1H3,(H,24,28).
What are the key properties of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 476.67 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 24580145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).