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

C20H25N7O4S2 — CID 46836373

IUPAC3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1cccc(CNS(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H25N7O4S2/c1-14-12-22-20(25-17-8-5-9-18(11-17)32(21,28)29)26-19(14)24-16-7-4-6-15(10-16)13-23-33(30,31)27(2)3/h4-12,23H,13H2,1-3H3,(H2,21,28,29)(H2,22,24,25,26)
InChIKeyWIVQELCJYHTPOZ-UHFFFAOYSA-N
MW491.60 g/mol
LogP1.82
Rot. Bonds9

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

3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 46836373) has the molecular formula C20H25N7O4S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID46836373
Molecular FormulaC20H25N7O4S2
Molecular Weight491.60 g/mol
Exact Mass491.14
IUPAC Name3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1cccc(CNS(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H25N7O4S2/c1-14-12-22-20(25-17-8-5-9-18(11-17)32(21,28)29)26-19(14)24-16-7-4-6-15(10-16)13-23-33(30,31)27(2)3/h4-12,23H,13H2,1-3H3,(H2,21,28,29)(H2,22,24,25,26)
InChIKeyWIVQELCJYHTPOZ-UHFFFAOYSA-N
XLogP1.82
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
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-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
N,N-dimethyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 121475823
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263124
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 46836373) is 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1cccc(CNS(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is WIVQELCJYHTPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4S2/c1-14-12-22-20(25-17-8-5-9-18(11-17)32(21,28)29)26-19(14)24-16-7-4-6-15(10-16)13-23-33(30,31)27(2)3/h4-12,23H,13H2,1-3H3,(H2,21,28,29)(H2,22,24,25,26).
What are the key properties of 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 491.60 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 46836373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).