N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide

C16H19ClN4O3S2 — CID 86673496

IUPACN-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
SMILESCSc1c(Cl)nc(-c2ccc(NS(C)(=O)=O)cc2)nc1N1CCOCC1
InChIInChI=1S/C16H19ClN4O3S2/c1-25-13-14(17)18-15(19-16(13)21-7-9-24-10-8-21)11-3-5-12(6-4-11)20-26(2,22)23/h3-6,20H,7-10H2,1-2H3
InChIKeyQEEAQAVSKQLXTN-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.73
Rot. Bonds5

About N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide

N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide (PubChem CID 86673496) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
PubChem CID86673496
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC NameN-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
SMILESCSc1c(Cl)nc(-c2ccc(NS(C)(=O)=O)cc2)nc1N1CCOCC1
InChIInChI=1S/C16H19ClN4O3S2/c1-25-13-14(17)18-15(19-16(13)21-7-9-24-10-8-21)11-3-5-12(6-4-11)20-26(2,22)23/h3-6,20H,7-10H2,1-2H3
InChIKeyQEEAQAVSKQLXTN-UHFFFAOYSA-N
XLogP2.73
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine
CID 142765183
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
3-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenol
CID 89120666
4-[6-chloro-2-(1H-indol-5-yl)-5-methylsulfanylpyrimidin-4-yl]morpholine
CID 87344835
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 123433926
1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 53328221
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 88918887

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide (CID 86673496) is N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide is CSc1c(Cl)nc(-c2ccc(NS(C)(=O)=O)cc2)nc1N1CCOCC1.
What is the InChIKey of N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide?
The InChIKey is QEEAQAVSKQLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-25-13-14(17)18-15(19-16(13)21-7-9-24-10-8-21)11-3-5-12(6-4-11)20-26(2,22)23/h3-6,20H,7-10H2,1-2H3.
What are the key properties of N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide?
N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide has a molecular weight of 414.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 86673496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).