N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

C22H18N4O3S — CID 58396565

IUPACN-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ncccc1-c1ccncn1
InChIInChI=1S/C22H18N4O3S/c1-16-14-17(26-30(27,28)18-6-3-2-4-7-18)9-10-21(16)29-22-19(8-5-12-24-22)20-11-13-23-15-25-20/h2-15,26H,1H3
InChIKeyGRBQZXHRDDUNPT-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.44
Rot. Bonds6

About N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (PubChem CID 58396565) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
PubChem CID58396565
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ncccc1-c1ccncn1
InChIInChI=1S/C22H18N4O3S/c1-16-14-17(26-30(27,28)18-6-3-2-4-7-18)9-10-21(16)29-22-19(8-5-12-24-22)20-11-13-23-15-25-20/h2-15,26H,1H3
InChIKeyGRBQZXHRDDUNPT-UHFFFAOYSA-N
XLogP4.44
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
4-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
4-{4-Fluoro-2-[(2-fluoropyridin-4-yl)methoxy]phenyl}-N-{3-[(methylsulfonyl)-methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576054
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739710
(16E)-11-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739742
(16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739870
(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739901
(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739948
(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
CID 16750328

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (CID 58396565) is N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ncccc1-c1ccncn1.
What is the InChIKey of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The InChIKey is GRBQZXHRDDUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-16-14-17(26-30(27,28)18-6-3-2-4-7-18)9-10-21(16)29-22-19(8-5-12-24-22)20-11-13-23-15-25-20/h2-15,26H,1H3.
What are the key properties of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 58396565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).