N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C19H22Br2N2O3S2 — CID 15989658

IUPACN-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)ccc1Br
InChIInChI=1S/C19H22Br2N2O3S2/c1-12-10-15(6-7-16(12)20)23-19(24)14-4-2-13(3-5-14)11-22-28(25,26)18-9-8-17(21)27-18/h6-10,13-14,22H,2-5,11H2,1H3,(H,23,24)
InChIKeyXRIZUUHTKGCYJO-UHFFFAOYSA-N
MW550.34 g/mol
LogP5.30
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 15989658) has the molecular formula C19H22Br2N2O3S2 and a molecular weight of 550.34 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID15989658
Molecular FormulaC19H22Br2N2O3S2
Molecular Weight550.34 g/mol
Exact Mass547.94
IUPAC NameN-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)ccc1Br
InChIInChI=1S/C19H22Br2N2O3S2/c1-12-10-15(6-7-16(12)20)23-19(24)14-4-2-13(3-5-14)11-22-28(25,26)18-9-8-17(21)27-18/h6-10,13-14,22H,2-5,11H2,1H3,(H,23,24)
InChIKeyXRIZUUHTKGCYJO-UHFFFAOYSA-N
XLogP5.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 4290749
N-(4-Bromo-3-methylphenyl)-1-[(5-bromothiophen-2-YL)sulfonyl]piperidine-3-carboxamide
CID 15989602
5-Bromo-N-({4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl}methyl)thiophene-2-sulfonamide
CID 4525456
N-(4-Bromo-3-methylphenyl)-4-[3-(thiophene-2-sulfonyl)propanamido]benzamide
CID 15988742
4-[(5-Bromothiophene-2-sulfonamido)methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide
CID 15989699
N-(4-ethylphenyl)-4-{[(2-thienylsulfonyl)amino]methyl}-1-cyclohexanecarboxamide
CID 5322909
1-[(5-bromothiophen-2-yl)sulfonyl]-N-[4-(propan-2-yl)phenyl]piperidine-4-carboxamide
CID 15989573
N-(4-bromophenyl)-1-[(5-bromothiophen-2-yl)sulfonyl]piperidine-3-carboxamide
CID 3640177
N-(4-bromo-2-methylphenyl)-2-phenyl-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15988676
2-(5-Bromothiophene-2-sulfonamido)-N-(4-acetamidophenyl)-2-phenylacetamide
CID 15989546
1-[(5-Bromothiophen-2-YL)sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 15989575
4-[(5-Bromothiophene-2-sulfonamido)methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide
CID 15989684

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 15989658) is N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide is Cc1cc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is XRIZUUHTKGCYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2N2O3S2/c1-12-10-15(6-7-16(12)20)23-19(24)14-4-2-13(3-5-14)11-22-28(25,26)18-9-8-17(21)27-18/h6-10,13-14,22H,2-5,11H2,1H3,(H,23,24).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 550.34 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 15989658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).