4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide

C11H10Cl2N4O2S — CID 123977971

IUPAC4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(CNc2cc(Cl)ncn2)c1
InChIInChI=1S/C11H10Cl2N4O2S/c12-9-2-1-8(20(14,18)19)3-7(9)5-15-11-4-10(13)16-6-17-11/h1-4,6H,5H2,(H2,14,18,19)(H,15,16,17)
InChIKeyYXMKHBAYFMIPIT-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.04
Rot. Bonds4

About 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide

4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 123977971) has the molecular formula C11H10Cl2N4O2S and a molecular weight of 333.20 g/mol. Its IUPAC name is 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID123977971
Molecular FormulaC11H10Cl2N4O2S
Molecular Weight333.20 g/mol
Exact Mass331.99
IUPAC Name4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(CNc2cc(Cl)ncn2)c1
InChIInChI=1S/C11H10Cl2N4O2S/c12-9-2-1-8(20(14,18)19)3-7(9)5-15-11-4-10(13)16-6-17-11/h1-4,6H,5H2,(H2,14,18,19)(H,15,16,17)
InChIKeyYXMKHBAYFMIPIT-UHFFFAOYSA-N
XLogP2.04
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(2,4-dichlorophenyl)methyl]pyrimidin-4-amine
CID 121205983
3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
CID 67324793
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196938
4-amino-N-(6-chloropyrimidin-4-yl)benzenesulfonamide
CID 20781945
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 62533114
4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
CID 67324621
4-[2-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112860886
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
4-chloro-3-[(2,4-difluorophenyl)methylamino]benzenesulfonamide
CID 43745797
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 123977971) is 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cl)c(CNc2cc(Cl)ncn2)c1.
What is the InChIKey of 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is YXMKHBAYFMIPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2S/c12-9-2-1-8(20(14,18)19)3-7(9)5-15-11-4-10(13)16-6-17-11/h1-4,6H,5H2,(H2,14,18,19)(H,15,16,17).
What are the key properties of 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide?
4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 333.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 123977971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).