N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide

C24H26BrN3O5S — CID 134833249

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide
SMILESC=CCc1c(N(Cc2cc(OC)ccc2Br)S(=O)(=O)c2ccc(C)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C24H26BrN3O5S/c1-6-7-21-22(23(29)27(4)24(30)26(21)3)28(15-17-14-18(33-5)10-13-20(17)25)34(31,32)19-11-8-16(2)9-12-19/h6,8-14H,1,7,15H2,2-5H3
InChIKeySJTDJVDUQPPNGM-UHFFFAOYSA-N
MW548.46 g/mol
LogP3.29
Rot. Bonds8

About N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide

N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide (PubChem CID 134833249) has the molecular formula C24H26BrN3O5S and a molecular weight of 548.46 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide
PubChem CID134833249
Molecular FormulaC24H26BrN3O5S
Molecular Weight548.46 g/mol
Exact Mass547.08
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide
SMILESC=CCc1c(N(Cc2cc(OC)ccc2Br)S(=O)(=O)c2ccc(C)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C24H26BrN3O5S/c1-6-7-21-22(23(29)27(4)24(30)26(21)3)28(15-17-14-18(33-5)10-13-20(17)25)34(31,32)19-11-8-16(2)9-12-19/h6,8-14H,1,7,15H2,2-5H3
InChIKeySJTDJVDUQPPNGM-UHFFFAOYSA-N
XLogP3.29
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 166067938
N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102169281
5-[(2-bromo-5-methoxyphenyl)methyl-methylamino]-1-ethyl-3-methylpyrimidine-2,4-dione
CID 12034241
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
N-[(2-bromo-5-methoxyphenyl)methyl]ethenesulfonamide
CID 167789638
4-[(2-bromo-5-methoxyphenyl)methoxy]benzenesulfonyl chloride
CID 65324002
5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
CID 71722470
methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate
CID 134605569
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-prop-2-enylacetamide
CID 2286489
4-methoxy-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 55680699
N-[(2,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 46021806
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
CID 87366574

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide (CID 134833249) is N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide is C=CCc1c(N(Cc2cc(OC)ccc2Br)S(=O)(=O)c2ccc(C)cc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is SJTDJVDUQPPNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O5S/c1-6-7-21-22(23(29)27(4)24(30)26(21)3)28(15-17-14-18(33-5)10-13-20(17)25)34(31,32)19-11-8-16(2)9-12-19/h6,8-14H,1,7,15H2,2-5H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide?
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 548.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(1,3-dimethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 134833249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).