4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide

C21H27BrN2O3S2 — CID 15996744

IUPAC4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C21H27BrN2O3S2/c1-14(2)16-7-9-18(10-8-16)24-21(25)17-5-3-15(4-6-17)13-23-29(26,27)20-12-11-19(22)28-20/h7-12,14-15,17,23H,3-6,13H2,1-2H3,(H,24,25)
InChIKeyYZDGFZRMNKTSIZ-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.36
Rot. Bonds7

About 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide (PubChem CID 15996744) has the molecular formula C21H27BrN2O3S2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide
PubChem CID15996744
Molecular FormulaC21H27BrN2O3S2
Molecular Weight499.50 g/mol
Exact Mass498.06
IUPAC Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C21H27BrN2O3S2/c1-14(2)16-7-9-18(10-8-16)24-21(25)17-5-3-15(4-6-17)13-23-29(26,27)20-12-11-19(22)28-20/h7-12,14-15,17,23H,3-6,13H2,1-2H3,(H,24,25)
InChIKeyYZDGFZRMNKTSIZ-UHFFFAOYSA-N
XLogP5.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-methylphenyl)cyclohexane-1-carboxamide
CID 22430654
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 15989573
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 15995265
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 5322924
N-(4-acetylphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 15989581
N-(4-bromo-3-methylphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 22430555
4-(benzenesulfonamidomethyl)-N-(4-chlorophenyl)cyclohexane-1-carboxamide
CID 11327244
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011
1-N-(2-methylpropyl)-4-N-(4-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145314
3-(cyclopropylmethylsulfamoyl)-N-(4-propan-2-ylphenyl)benzamide
CID 36991894
4-(cyclopropanecarbonylamino)-N-(4-propan-2-ylphenyl)benzamide
CID 26288890

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide (CID 15996744) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide is CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide?
The InChIKey is YZDGFZRMNKTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3S2/c1-14(2)16-7-9-18(10-8-16)24-21(25)17-5-3-15(4-6-17)13-23-29(26,27)20-12-11-19(22)28-20/h7-12,14-15,17,23H,3-6,13H2,1-2H3,(H,24,25).
What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide?
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15996744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).