N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide

C19H22Cl2N4O4S — CID 162727526

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H22Cl2N4O4S/c1-13-6-7-14(10-15(13)30(28,29)25-8-4-2-3-5-9-25)23-16(26)11-24-12-22-18(21)17(20)19(24)27/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,23,26)
InChIKeyPKMHSVNUWMRLRC-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.06
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide (PubChem CID 162727526) has the molecular formula C19H22Cl2N4O4S and a molecular weight of 473.38 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
PubChem CID162727526
Molecular FormulaC19H22Cl2N4O4S
Molecular Weight473.38 g/mol
Exact Mass472.07
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H22Cl2N4O4S/c1-13-6-7-14(10-15(13)30(28,29)25-8-4-2-3-5-9-25)23-16(26)11-24-12-22-18(21)17(20)19(24)27/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,23,26)
InChIKeyPKMHSVNUWMRLRC-UHFFFAOYSA-N
XLogP3.06
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 22108544
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308254
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 112802201
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 31009791
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide (CID 162727526) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide?
The InChIKey is PKMHSVNUWMRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O4S/c1-13-6-7-14(10-15(13)30(28,29)25-8-4-2-3-5-9-25)23-16(26)11-24-12-22-18(21)17(20)19(24)27/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,23,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 473.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 162727526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).