2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide

C18H22ClN5O4S2 — CID 135467357

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1
InChIInChI=1S/C18H22ClN5O4S2/c19-13-6-5-12(30(27,28)24-7-3-1-2-4-8-24)9-14(13)21-17(26)11-29-18-22-15(20)10-16(25)23-18/h5-6,9-10H,1-4,7-8,11H2,(H,21,26)(H3,20,22,23,25)
InChIKeyBFZHPKKIFGAUJI-UHFFFAOYSA-N
MW471.99 g/mol
LogP2.30
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide (PubChem CID 135467357) has the molecular formula C18H22ClN5O4S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide
PubChem CID135467357
Molecular FormulaC18H22ClN5O4S2
Molecular Weight471.99 g/mol
Exact Mass471.08
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1
InChIInChI=1S/C18H22ClN5O4S2/c19-13-6-5-12(30(27,28)24-7-3-1-2-4-8-24)9-14(13)21-17(26)11-29-18-22-15(20)10-16(25)23-18/h5-6,9-10H,1-4,7-8,11H2,(H,21,26)(H3,20,22,23,25)
InChIKeyBFZHPKKIFGAUJI-UHFFFAOYSA-N
XLogP2.30
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-{[6-oxo-5-(phenylsulfonyl)-1,6-dihydropyrimidin-2-yl]thio}acetamide
CID 6619944
N-(2-chlorophenyl)-2-({4-hydroxy-6-[(phenylsulfonyl)amino]-2-pyrimidinyl}sulfanyl)acetamide
CID 135485205
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135449795
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135480975
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 135482498
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135513587
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 135440977
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 135454734
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 25163371
2-[(4-Benzenesulfonamido-6-hydroxypyrimidin-2-YL)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 135455080
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135517729
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135534034

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide (CID 135467357) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide?
The InChIKey is BFZHPKKIFGAUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S2/c19-13-6-5-12(30(27,28)24-7-3-1-2-4-8-24)9-14(13)21-17(26)11-29-18-22-15(20)10-16(25)23-18/h5-6,9-10H,1-4,7-8,11H2,(H,21,26)(H3,20,22,23,25).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide has a molecular weight of 471.99 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]acetamide is sourced from PubChem (CID 135467357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).