1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide

C20H22ClN5O2S — CID 122296514

IUPAC1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc(N(C)C)n1
InChIInChI=1S/C20H22ClN5O2S/c1-14-22-19(12-20(23-14)26(2)3)24-17-8-10-18(11-9-17)25-29(27,28)13-15-4-6-16(21)7-5-15/h4-12,25H,13H2,1-3H3,(H,22,23,24)
InChIKeyDKWKLENSMWATEE-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.19
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide

1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 122296514) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID122296514
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc(N(C)C)n1
InChIInChI=1S/C20H22ClN5O2S/c1-14-22-19(12-20(23-14)26(2)3)24-17-8-10-18(11-9-17)25-29(27,28)13-15-4-6-16(21)7-5-15/h4-12,25H,13H2,1-3H3,(H,22,23,24)
InChIKeyDKWKLENSMWATEE-UHFFFAOYSA-N
XLogP4.19
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
CID 122296515
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 122324380
6-N-(4-chlorophenyl)-2-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112876660
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]formamide
CID 168651654
1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748072
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46268083
1-(4-chlorophenyl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]methanesulfonamide
CID 122356387
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296300
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-ethylbenzenesulfonamide
CID 122296687
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropanamide
CID 50748403
1-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)methanesulfonamide
CID 110778592
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 122296514) is 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc(N(C)C)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is DKWKLENSMWATEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-14-22-19(12-20(23-14)26(2)3)24-17-8-10-18(11-9-17)25-29(27,28)13-15-4-6-16(21)7-5-15/h4-12,25H,13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 122296514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).