N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide

C26H32ClN3O6S2 — CID 97354195

IUPACN-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc1N1CCOCC1)C(=O)C2
InChIInChI=1S/C26H32ClN3O6S2/c1-25(2)18-9-10-26(25,24(31)15-18)17-37(32,33)29-22-16-21(7-8-23(22)30-11-13-36-14-12-30)38(34,35)28-20-5-3-19(27)4-6-20/h3-8,16,18,28-29H,9-15,17H2,1-2H3/t18-,26-/m0/s1
InChIKeyYSGRTKVMLVCSNB-QYBDOPJKSA-N
MW582.14 g/mol
LogP4.11
Rot. Bonds8

About N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide

N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 97354195) has the molecular formula C26H32ClN3O6S2 and a molecular weight of 582.14 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide
PubChem CID97354195
Molecular FormulaC26H32ClN3O6S2
Molecular Weight582.14 g/mol
Exact Mass581.14
IUPAC NameN-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc1N1CCOCC1)C(=O)C2
InChIInChI=1S/C26H32ClN3O6S2/c1-25(2)18-9-10-26(25,24(31)15-18)17-37(32,33)29-22-16-21(7-8-23(22)30-11-13-36-14-12-30)38(34,35)28-20-5-3-19(27)4-6-20/h3-8,16,18,28-29H,9-15,17H2,1-2H3/t18-,26-/m0/s1
InChIKeyYSGRTKVMLVCSNB-QYBDOPJKSA-N
XLogP4.11
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.14
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
CID 6598410
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 3976469
N-(3,5-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430829
4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
N-cyclohexyl-4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
CID 4279280
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
CID 97415051
N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
CID 4315045
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide (CID 97354195) is N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc1N1CCOCC1)C(=O)C2.
What is the InChIKey of N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is YSGRTKVMLVCSNB-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H32ClN3O6S2/c1-25(2)18-9-10-26(25,24(31)15-18)17-37(32,33)29-22-16-21(7-8-23(22)30-11-13-36-14-12-30)38(34,35)28-20-5-3-19(27)4-6-20/h3-8,16,18,28-29H,9-15,17H2,1-2H3/t18-,26-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide?
N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 582.14 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 97354195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).