4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H25N7O4S2 — CID 121282010

IUPAC4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)NCc1ccc(CNc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C20H25N7O4S2/c1-27(2)33(30,31)24-14-16-5-3-15(4-6-16)13-23-19-11-12-22-20(26-19)25-17-7-9-18(10-8-17)32(21,28)29/h3-12,24H,13-14H2,1-2H3,(H2,21,28,29)(H2,22,23,25,26)
InChIKeyDWWNBRPXXHACBV-UHFFFAOYSA-N
MW491.60 g/mol
LogP1.38
Rot. Bonds10

About 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 121282010) has the molecular formula C20H25N7O4S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID121282010
Molecular FormulaC20H25N7O4S2
Molecular Weight491.60 g/mol
Exact Mass491.14
IUPAC Name4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)NCc1ccc(CNc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C20H25N7O4S2/c1-27(2)33(30,31)24-14-16-5-3-15(4-6-16)13-23-19-11-12-22-20(26-19)25-17-7-9-18(10-8-17)32(21,28)29/h3-12,24H,13-14H2,1-2H3,(H2,21,28,29)(H2,22,23,25,26)
InChIKeyDWWNBRPXXHACBV-UHFFFAOYSA-N
XLogP1.38
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(4-propylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11660670
4-N-[(4-methylphenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112890302
N-[4-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893768
4-[(pyrimidin-4-ylamino)methyl]benzenesulfonamide
CID 61253359
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 11688636
2-N-(3-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893750
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879
2-N-(4-ethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893462
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 121282010) is 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(C)S(=O)(=O)NCc1ccc(CNc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is DWWNBRPXXHACBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4S2/c1-27(2)33(30,31)24-14-16-5-3-15(4-6-16)13-23-19-11-12-22-20(26-19)25-17-7-9-18(10-8-17)32(21,28)29/h3-12,24H,13-14H2,1-2H3,(H2,21,28,29)(H2,22,23,25,26).
What are the key properties of 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 491.60 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 121282010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).