N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene

C18H24BrN5O3S — CID 144893841

IUPACN'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene
SMILESC=CC.COc1ccc(CN(N)/N=C(\N)c2c(Br)cccc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H18BrN5O3S.C3H6/c1-24-11-7-5-10(6-8-11)9-21(18)20-15(17)14-12(16)3-2-4-13(14)25(19,22)23;1-3-2/h2-8H,9,18H2,1H3,(H2,17,20)(H2,19,22,23);3H,1H2,2H3
InChIKeyPBMVCVURUCANFU-UHFFFAOYSA-N
MW470.39 g/mol
LogP2.29
Rot. Bonds6

About N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene

N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene (PubChem CID 144893841) has the molecular formula C18H24BrN5O3S and a molecular weight of 470.39 g/mol. Its IUPAC name is N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene.

Molecular Properties

Compound NameN'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene
PubChem CID144893841
Molecular FormulaC18H24BrN5O3S
Molecular Weight470.39 g/mol
Exact Mass469.08
IUPAC NameN'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene
SMILESC=CC.COc1ccc(CN(N)/N=C(\N)c2c(Br)cccc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H18BrN5O3S.C3H6/c1-24-11-7-5-10(6-8-11)9-21(18)20-15(17)14-12(16)3-2-4-13(14)25(19,22)23;1-3-2/h2-8H,9,18H2,1H3,(H2,17,20)(H2,19,22,23);3H,1H2,2H3
InChIKeyPBMVCVURUCANFU-UHFFFAOYSA-N
XLogP2.29
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;ethanimine
CID 144893624
N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide
CID 144893839
N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide
CID 144561736
1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate
CID 144957557
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
2-amino-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61108978
2-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175046961
1-(2-bromo-6-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 114268991
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylhept-6-ene-3-sulfonamide
CID 130367829
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene?
The IUPAC name of N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene (CID 144893841) is N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene.
What is the SMILES notation for N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene?
The canonical SMILES for N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene is C=CC.COc1ccc(CN(N)/N=C(\N)c2c(Br)cccc2S(N)(=O)=O)cc1.
What is the InChIKey of N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene?
The InChIKey is PBMVCVURUCANFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O3S.C3H6/c1-24-11-7-5-10(6-8-11)9-21(18)20-15(17)14-12(16)3-2-4-13(14)25(19,22)23;1-3-2/h2-8H,9,18H2,1H3,(H2,17,20)(H2,19,22,23);3H,1H2,2H3.
What are the key properties of N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene?
N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene has a molecular weight of 470.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene is sourced from PubChem (CID 144893841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).