5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide

C20H25ClN4O3S2 — CID 40776180

IUPAC5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
SMILESCC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1
InChIInChI=1S/C20H25ClN4O3S2/c1-13(2)29-20-22-11-17(21)18(24-20)19(26)23-15-6-8-16(9-7-15)30(27,28)25-10-4-5-14(3)12-25/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyDOHNUAFVKLKNIM-AWEZNQCLSA-N
MW469.03 g/mol
LogP4.30
Rot. Bonds6

About 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide (PubChem CID 40776180) has the molecular formula C20H25ClN4O3S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
PubChem CID40776180
Molecular FormulaC20H25ClN4O3S2
Molecular Weight469.03 g/mol
Exact Mass468.11
IUPAC Name5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
SMILESCC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1
InChIInChI=1S/C20H25ClN4O3S2/c1-13(2)29-20-22-11-17(21)18(24-20)19(26)23-15-6-8-16(9-7-15)30(27,28)25-10-4-5-14(3)12-25/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyDOHNUAFVKLKNIM-AWEZNQCLSA-N
XLogP4.30
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55477863
methyl 6-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]pyridine-3-carboxylate
CID 43049761
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
CID 19119409
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]quinoline-2-carboxamide
CID 42998438
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
CID 40967435
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-methylsulfanylphenyl)benzamide
CID 16811498
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
5-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 55332921

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide (CID 40776180) is 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide is CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1.
What is the InChIKey of 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide?
The InChIKey is DOHNUAFVKLKNIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25ClN4O3S2/c1-13(2)29-20-22-11-17(21)18(24-20)19(26)23-15-6-8-16(9-7-15)30(27,28)25-10-4-5-14(3)12-25/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 40776180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).