N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

C27H33BrN6O4S — CID 58842646

IUPACN-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NS(=O)(=O)NCCNc2ncc(Br)cn2)CC1
InChIInChI=1S/C27H33BrN6O4S/c1-38-24-10-6-5-9-23(24)25(35)32-19-27(20-7-3-2-4-8-20)13-11-22(12-14-27)34-39(36,37)33-16-15-29-26-30-17-21(28)18-31-26/h2-10,17-18,22,33-34H,11-16,19H2,1H3,(H,32,35)(H,29,30,31)
InChIKeyMGEHWCNVURMCBB-UHFFFAOYSA-N
MW617.57 g/mol
LogP3.39
Rot. Bonds12

About N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (PubChem CID 58842646) has the molecular formula C27H33BrN6O4S and a molecular weight of 617.57 g/mol. Its IUPAC name is N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
PubChem CID58842646
Molecular FormulaC27H33BrN6O4S
Molecular Weight617.57 g/mol
Exact Mass616.15
IUPAC NameN-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NS(=O)(=O)NCCNc2ncc(Br)cn2)CC1
InChIInChI=1S/C27H33BrN6O4S/c1-38-24-10-6-5-9-23(24)25(35)32-19-27(20-7-3-2-4-8-20)13-11-22(12-14-27)34-39(36,37)33-16-15-29-26-30-17-21(28)18-31-26/h2-10,17-18,22,33-34H,11-16,19H2,1H3,(H,32,35)(H,29,30,31)
InChIKeyMGEHWCNVURMCBB-UHFFFAOYSA-N
XLogP3.39
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.57
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide 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-[[4-[2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842327
2-methoxy-N-[[4-(1-methoxybutan-2-ylsulfamoylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842388
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
2-methoxy-N-[[1-(2-methoxyphenyl)-4-(pyridin-2-ylmethylsulfamoylamino)cyclohexyl]methyl]benzamide
CID 58842700
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
2-methoxy-N-[[1-phenyl-4-(pyridin-2-ylmethylamino)cyclohexyl]methyl]benzamide
CID 70829537
2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 157499137
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
N-[[2-(ethylamino)-6-phenyl-7,8-dihydro-5H-quinazolin-6-yl]methyl]-2-methoxybenzamide
CID 59424185
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
CID 20596182

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (CID 58842646) is N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NS(=O)(=O)NCCNc2ncc(Br)cn2)CC1.
What is the InChIKey of N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The InChIKey is MGEHWCNVURMCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN6O4S/c1-38-24-10-6-5-9-23(24)25(35)32-19-27(20-7-3-2-4-8-20)13-11-22(12-14-27)34-39(36,37)33-16-15-29-26-30-17-21(28)18-31-26/h2-10,17-18,22,33-34H,11-16,19H2,1H3,(H,32,35)(H,29,30,31).
What are the key properties of N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide has a molecular weight of 617.57 g/mol, XLogP of 3.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(5-bromopyrimidin-2-yl)amino]ethylsulfamoylamino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 58842646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).