4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

About 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402394) has the molecular formula C25H26ClF3N2O6S2 and a molecular weight of 607.07 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name	4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID	130402394
Molecular Formula	C25H26ClF3N2O6S2
Molecular Weight	607.07 g/mol
Exact Mass	606.09
IUPAC Name	4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILES	O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC(O)(CNS(=O)(=O)C2CC2)C3)c1
InChI	InChI=1S/C25H26ClF3N2O6S2/c26-18-6-3-13(24(32)31-16-8-19(27)22(29)20(28)9-16)7-21(18)38(34,35)23-14-1-2-15(23)11-25(33,10-14)12-30-39(36,37)17-4-5-17/h3,6-9,14-15,17,23,30,33H,1-2,4-5,10-12H2,(H,31,32)/t14-,15?,23?,25?/m0/s1
InChIKey	PCUUAIMEHNNPCC-LBVLZJJHSA-N
XLogP	3.78
TPSA	129.64 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.07
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402394) is 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CC[C@H]2CC(O)(CNS(=O)(=O)C2CC2)C3)c1.

What is the InChIKey of 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is PCUUAIMEHNNPCC-LBVLZJJHSA-N. The full InChI is InChI=1S/C25H26ClF3N2O6S2/c26-18-6-3-13(24(32)31-16-8-19(27)22(29)20(28)9-16)7-21(18)38(34,35)23-14-1-2-15(23)11-25(33,10-14)12-30-39(36,37)17-4-5-17/h3,6-9,14-15,17,23,30,33H,1-2,4-5,10-12H2,(H,31,32)/t14-,15?,23?,25?/m0/s1.

What are the key properties of 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 607.07 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).