4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide

C22H30N4O3S — CID 159541453

IUPAC4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
SMILESCCCN(c1cc(C(=O)Cc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1
InChIInChI=1S/C22H30N4O3S/c1-3-11-26(18-7-5-4-6-8-18)22-14-20(24-15-25-22)21(27)13-17-9-10-19(12-16(17)2)30(23,28)29/h9-10,12,14-15,18H,3-8,11,13H2,1-2H3,(H2,23,28,29)
InChIKeyVDMCDQKMZYJGGI-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.41
Rot. Bonds8

About 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide

4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (PubChem CID 159541453) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
PubChem CID159541453
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
SMILESCCCN(c1cc(C(=O)Cc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1
InChIInChI=1S/C22H30N4O3S/c1-3-11-26(18-7-5-4-6-8-18)22-14-20(24-15-25-22)21(27)13-17-9-10-19(12-16(17)2)30(23,28)29/h9-10,12,14-15,18H,3-8,11,13H2,1-2H3,(H2,23,28,29)
InChIKeyVDMCDQKMZYJGGI-UHFFFAOYSA-N
XLogP3.41
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide
CID 159682083
4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
CID 159682079
1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 153100320
ethyl 4-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoate
CID 67529929
6-[cyclohexyl(ethyl)amino]-N-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxamide
CID 70862230
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
CID 59447014
tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate
CID 159045515
[2-(cyclohexylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55320965
4-(aminomethyl)-N-cyclohexyl-N-ethyl-3-methylbenzenesulfonamide
CID 106919020
N'-cycloheptyl-N'-(6-ethoxypyrimidin-4-yl)propane-1,3-diamine
CID 66317669
4-amino-3-[cyclohexyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 82900365
N-cyclopropyl-6-hydrazinyl-N-propylpyrimidin-4-amine
CID 80895552

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (CID 159541453) is 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide is CCCN(c1cc(C(=O)Cc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1.
What is the InChIKey of 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
The InChIKey is VDMCDQKMZYJGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-3-11-26(18-7-5-4-6-8-18)22-14-20(24-15-25-22)21(27)13-17-9-10-19(12-16(17)2)30(23,28)29/h9-10,12,14-15,18H,3-8,11,13H2,1-2H3,(H2,23,28,29).
What are the key properties of 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?
4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 159541453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).