4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide

C23H31N3O4S2 — CID 20630809

IUPAC4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c(Sc2ccccc2)n1
InChIInChI=1S/C23H31N3O4S2/c1-23(2,3)32(28,29)26-17-12-10-16(11-13-17)21(27)24-19-14-15-20(30-4)25-22(19)31-18-8-6-5-7-9-18/h5-9,14-17,26H,10-13H2,1-4H3,(H,24,27)
InChIKeyAKWHFUBZEADDTD-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.46
Rot. Bonds7

About 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide

4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 20630809) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide
PubChem CID20630809
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c(Sc2ccccc2)n1
InChIInChI=1S/C23H31N3O4S2/c1-23(2,3)32(28,29)26-17-12-10-16(11-13-17)21(27)24-19-14-15-20(30-4)25-22(19)31-18-8-6-5-7-9-18/h5-9,14-17,26H,10-13H2,1-4H3,(H,24,27)
InChIKeyAKWHFUBZEADDTD-UHFFFAOYSA-N
XLogP4.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(tert-butylsulfonylamino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 20630688
N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20629356
4-(tert-butylsulfonylamino)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
CID 20629063
4-(tert-butylsulfonylamino)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 20630708
N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630419
4-(tert-butylsulfonylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexane-1-carboxamide
CID 20630750
N-(4-acetylphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630370
4-(tert-butylsulfonylamino)-N-[2-(2,4-difluorophenoxy)-3-pyridinyl]cyclohexane-1-carboxamide
CID 20629387
4-(tert-butylsulfonylamino)-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
CID 20629671
N-[2,6-bis(phenylsulfanyl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 2741579
4-[(6-methoxy-2-methyl-3-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 122032136
4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 20630310

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide (CID 20630809) is 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2CCC(NS(=O)(=O)C(C)(C)C)CC2)c(Sc2ccccc2)n1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is AKWHFUBZEADDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-23(2,3)32(28,29)26-17-12-10-16(11-13-17)21(27)24-19-14-15-20(30-4)25-22(19)31-18-8-6-5-7-9-18/h5-9,14-17,26H,10-13H2,1-4H3,(H,24,27).
What are the key properties of 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide?
4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).