(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide

C23H26N4O4S — CID 1307305

IUPAC(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1
InChIInChI=1S/C23H26N4O4S/c1-14-10-15(2)12-20(11-14)31-17(4)23(28)26-19-6-8-21(9-7-19)32(29,30)27-22-13-16(3)24-18(5)25-22/h6-13,17H,1-5H3,(H,26,28)(H,24,25,27)/t17-/m0/s1
InChIKeyIKQKHOFOUCKRNA-KRWDZBQOSA-N
MW454.55 g/mol
LogP3.92
Rot. Bonds7

About (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide

(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide (PubChem CID 1307305) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
PubChem CID1307305
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1
InChIInChI=1S/C23H26N4O4S/c1-14-10-15(2)12-20(11-14)31-17(4)23(28)26-19-6-8-21(9-7-19)32(29,30)27-22-13-16(3)24-18(5)25-22/h6-13,17H,1-5H3,(H,26,28)(H,24,25,27)/t17-/m0/s1
InChIKeyIKQKHOFOUCKRNA-KRWDZBQOSA-N
XLogP3.92
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methoxyphenoxy)propanamide
CID 19203957
2-(2,4-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 53266438
(2R)-2-(3,5-dimethylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1305241
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
(2S)-2-(3,5-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 890882
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 40942018
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propan-2-ylbenzamide
CID 1010612
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
CID 1189337
2-(3-chlorophenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 5057660
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2789368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide (CID 1307305) is (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide is Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is IKQKHOFOUCKRNA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-14-10-15(2)12-20(11-14)31-17(4)23(28)26-19-6-8-21(9-7-19)32(29,30)27-22-13-16(3)24-18(5)25-22/h6-13,17H,1-5H3,(H,26,28)(H,24,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide?
(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 454.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 1307305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).