N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide

About N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide

N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide (PubChem CID 169173830) has the molecular formula C25H29F3N2O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide.

Molecular Properties

Compound Name	N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide
PubChem CID	169173830
Molecular Formula	C25H29F3N2O4S
Molecular Weight	510.58 g/mol
Exact Mass	510.18
IUPAC Name	N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide
SMILES	O=C1CCOc2c(F)cccc2-c2cccc(c2F)C[C@H]2[C@@H](NS(=O)(=O)CCCCF)CCCN12
InChI	InChI=1S/C25H29F3N2O4S/c26-12-1-2-15-35(32,33)29-21-10-5-13-30-22(21)16-17-6-3-7-18(24(17)28)19-8-4-9-20(27)25(19)34-14-11-23(30)31/h3-4,6-9,21-22,29H,1-2,5,10-16H2/t21-,22-/m0/s1
InChIKey	GPVRTVQOMXXSPK-VXKWHMMOSA-N
XLogP	3.99
TPSA	75.71 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide?

The IUPAC name of N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide (CID 169173830) is N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide.

What is the SMILES notation for N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide?

The canonical SMILES for N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide is O=C1CCOc2c(F)cccc2-c2cccc(c2F)C[C@H]2[C@@H](NS(=O)(=O)CCCCF)CCCN12.

What is the InChIKey of N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide?

The InChIKey is GPVRTVQOMXXSPK-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29F3N2O4S/c26-12-1-2-15-35(32,33)29-21-10-5-13-30-22(21)16-17-6-3-7-18(24(17)28)19-8-4-9-20(27)25(19)34-14-11-23(30)31/h3-4,6-9,21-22,29H,1-2,5,10-16H2/t21-,22-/m0/s1.

What are the key properties of N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide?

N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide has a molecular weight of 510.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide is sourced from PubChem (CID 169173830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).