3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C25H30N6O5S2 — CID 69263124

IUPAC3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCCC(=O)C1CC1S(=O)(=O)NCc1ccccc1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1C
InChIInChI=1S/C25H30N6O5S2/c1-3-7-22(32)20-13-23(20)38(35,36)28-15-17-8-4-5-11-21(17)30-24-16(2)14-27-25(31-24)29-18-9-6-10-19(12-18)37(26,33)34/h4-6,8-12,14,20,23,28H,3,7,13,15H2,1-2H3,(H2,26,33,34)(H2,27,29,30,31)
InChIKeyWJJNKTCULWVTDP-UHFFFAOYSA-N
MW558.69 g/mol
LogP3.10
Rot. Bonds12

About 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69263124) has the molecular formula C25H30N6O5S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69263124
Molecular FormulaC25H30N6O5S2
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Name3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCCC(=O)C1CC1S(=O)(=O)NCc1ccccc1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1C
InChIInChI=1S/C25H30N6O5S2/c1-3-7-22(32)20-13-23(20)38(35,36)28-15-17-8-4-5-11-21(17)30-24-16(2)14-27-25(31-24)29-18-9-6-10-19(12-18)37(26,33)34/h4-6,8-12,14,20,23,28H,3,7,13,15H2,1-2H3,(H2,26,33,34)(H2,27,29,30,31)
InChIKeyWJJNKTCULWVTDP-UHFFFAOYSA-N
XLogP3.10
TPSA173.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride
CID 173153082
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
CID 67093520
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 69263124) is 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is CCCC(=O)C1CC1S(=O)(=O)NCc1ccccc1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1C.
What is the InChIKey of 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is WJJNKTCULWVTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S2/c1-3-7-22(32)20-13-23(20)38(35,36)28-15-17-8-4-5-11-21(17)30-24-16(2)14-27-25(31-24)29-18-9-6-10-19(12-18)37(26,33)34/h4-6,8-12,14,20,23,28H,3,7,13,15H2,1-2H3,(H2,26,33,34)(H2,27,29,30,31).
What are the key properties of 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 558.69 g/mol, XLogP of 3.10, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69263124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).