4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide

C14H14BrN3O2S — CID 122264128

IUPAC4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cc(C2CC2)ncn1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O2S/c15-11-3-5-13(6-4-11)21(19,20)18-8-12-7-14(10-1-2-10)17-9-16-12/h3-7,9-10,18H,1-2,8H2
InChIKeyQTWWGQBLUSOEHP-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.60
Rot. Bonds5

About 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide

4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 122264128) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID122264128
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cc(C2CC2)ncn1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O2S/c15-11-3-5-13(6-4-11)21(19,20)18-8-12-7-14(10-1-2-10)17-9-16-12/h3-7,9-10,18H,1-2,8H2
InChIKeyQTWWGQBLUSOEHP-UHFFFAOYSA-N
XLogP2.60
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
CID 717552
4-bromo-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465698
Benzenesulfonamide, 4-amino-N-(5-bromo-4-methyl-2-pyrimidinyl)-
CID 227298
N'-(4-bromophenyl)sulfonyl-N-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidine-1-carboximidamide
CID 1621061
N'-[(4-bromophenyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidine-1-carboximidamide
CID 5554720
2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 47320127
2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61066611
4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 100761949
4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 100761954
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 103697425
4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide
CID 104599451
5-amino-4-bromo-2-fluoro-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 105772611

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 122264128) is 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1cc(C2CC2)ncn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is QTWWGQBLUSOEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c15-11-3-5-13(6-4-11)21(19,20)18-8-12-7-14(10-1-2-10)17-9-16-12/h3-7,9-10,18H,1-2,8H2.
What are the key properties of 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide?
4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 368.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122264128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).