2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide

C13H19BrN4O2S — CID 120967440

IUPAC2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide
SMILESCc1ccc(Br)c(S(=O)(=O)NCCNC2=NCCCN2)c1
InChIInChI=1S/C13H19BrN4O2S/c1-10-3-4-11(14)12(9-10)21(19,20)18-8-7-17-13-15-5-2-6-16-13/h3-4,9,18H,2,5-8H2,1H3,(H2,15,16,17)
InChIKeyWCAVOHMJFTVZHL-UHFFFAOYSA-N
MW375.29 g/mol
LogP0.97
Rot. Bonds5

About 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide

2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide (PubChem CID 120967440) has the molecular formula C13H19BrN4O2S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide
PubChem CID120967440
Molecular FormulaC13H19BrN4O2S
Molecular Weight375.29 g/mol
Exact Mass374.04
IUPAC Name2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide
SMILESCc1ccc(Br)c(S(=O)(=O)NCCNC2=NCCCN2)c1
InChIInChI=1S/C13H19BrN4O2S/c1-10-3-4-11(14)12(9-10)21(19,20)18-8-7-17-13-15-5-2-6-16-13/h3-4,9,18H,2,5-8H2,1H3,(H2,15,16,17)
InChIKeyWCAVOHMJFTVZHL-UHFFFAOYSA-N
XLogP0.97
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917745
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112973
N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112857
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119139524
2,2-dimethyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]propanamide
CID 119113118
N-(azetidin-3-yl)-2-bromo-5-methylbenzenesulfonamide
CID 91647304
2-bromo-N-[2-[cyclopentyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 63317024
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723543
N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;dihydrochloride
CID 139950285
N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110029303
3-[(2,5-dibromophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 26086022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide (CID 120967440) is 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide is Cc1ccc(Br)c(S(=O)(=O)NCCNC2=NCCCN2)c1.
What is the InChIKey of 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The InChIKey is WCAVOHMJFTVZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2S/c1-10-3-4-11(14)12(9-10)21(19,20)18-8-7-17-13-15-5-2-6-16-13/h3-4,9,18H,2,5-8H2,1H3,(H2,15,16,17).
What are the key properties of 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide?
2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide has a molecular weight of 375.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 120967440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).