N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane

C28H28ClN3O4S2 — CID 160852973

IUPACN-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane
SMILESO=C(N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2cc(Cl)ccc2c1)c1ccc(-n2ccccc2=O)cc1.S
InChIInChI=1S/C28H26ClN3O4S.H2S/c29-22-12-8-21-18-24(15-11-20(21)17-22)37(35,36)31-26-6-2-1-5-25(26)30-28(34)19-9-13-23(14-10-19)32-16-4-3-7-27(32)33;/h3-4,7-18,25-26,31H,1-2,5-6H2,(H,30,34);1H2/t25-,26+;/m0./s1
InChIKeySJMRVSCEHWBLJW-ZDGKEXRSSA-N
MW570.14 g/mol
LogP4.78
Rot. Bonds6

About N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane

N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane (PubChem CID 160852973) has the molecular formula C28H28ClN3O4S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane
PubChem CID160852973
Molecular FormulaC28H28ClN3O4S2
Molecular Weight570.14 g/mol
Exact Mass569.12
IUPAC NameN-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane
SMILESO=C(N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2cc(Cl)ccc2c1)c1ccc(-n2ccccc2=O)cc1.S
InChIInChI=1S/C28H26ClN3O4S.H2S/c29-22-12-8-21-18-24(15-11-20(21)17-22)37(35,36)31-26-6-2-1-5-25(26)30-28(34)19-9-13-23(14-10-19)32-16-4-3-7-27(32)33;/h3-4,7-18,25-26,31H,1-2,5-6H2,(H,30,34);1H2/t25-,26+;/m0./s1
InChIKeySJMRVSCEHWBLJW-ZDGKEXRSSA-N
XLogP4.78
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.14
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane?
The IUPAC name of N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane (CID 160852973) is N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane.
What is the SMILES notation for N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane?
The canonical SMILES for N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane is O=C(N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2cc(Cl)ccc2c1)c1ccc(-n2ccccc2=O)cc1.S.
What is the InChIKey of N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane?
The InChIKey is SJMRVSCEHWBLJW-ZDGKEXRSSA-N. The full InChI is InChI=1S/C28H26ClN3O4S.H2S/c29-22-12-8-21-18-24(15-11-20(21)17-22)37(35,36)31-26-6-2-1-5-25(26)30-28(34)19-9-13-23(14-10-19)32-16-4-3-7-27(32)33;/h3-4,7-18,25-26,31H,1-2,5-6H2,(H,30,34);1H2/t25-,26+;/m0./s1.
What are the key properties of N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane?
N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane has a molecular weight of 570.14 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(6-chloronaphthalen-2-yl)sulfonylamino]cyclohexyl]-4-(2-oxo-1-pyridinyl)benzamide;sulfane is sourced from PubChem (CID 160852973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).