N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide

C27H34FN3O6S — CID 102363131

IUPACN-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C27H34FN3O6S/c1-3-18(2)25-27(34)29-21(17-32)6-4-5-15-37-22-11-7-19(8-12-22)16-24(26(33)30-25)31-38(35,36)23-13-9-20(28)10-14-23/h7-14,17-18,21,24-25,31H,3-6,15-16H2,1-2H3,(H,29,34)(H,30,33)/t18?,21-,24-,25-/m0/s1
InChIKeyXEUJJERXGFYNKU-XURZDYNYSA-N
MW547.65 g/mol
LogP2.49
Rot. Bonds6

About N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide

N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide (PubChem CID 102363131) has the molecular formula C27H34FN3O6S and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide
PubChem CID102363131
Molecular FormulaC27H34FN3O6S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC NameN-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C27H34FN3O6S/c1-3-18(2)25-27(34)29-21(17-32)6-4-5-15-37-22-11-7-19(8-12-22)16-24(26(33)30-25)31-38(35,36)23-13-9-20(28)10-14-23/h7-14,17-18,21,24-25,31H,3-6,15-16H2,1-2H3,(H,29,34)(H,30,33)/t18?,21-,24-,25-/m0/s1
InChIKeyXEUJJERXGFYNKU-XURZDYNYSA-N
XLogP2.49
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-(1H-pyrrole-2-carbonyl)azanium
CID 143658896
N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CID 54041887
2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
CID 54223417
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 2975212
4-fluoro-N-(16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023323
4-fluoro-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 801295
(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione
CID 58115062
(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 71055771
4-fluoro-N-[4-(propylamino)cyclohexyl]benzenesulfonamide
CID 43653616
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
CID 24965843

Frequently Asked Questions

What is the IUPAC name of N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide (CID 102363131) is N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide is CCC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O.
What is the InChIKey of N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide?
The InChIKey is XEUJJERXGFYNKU-XURZDYNYSA-N. The full InChI is InChI=1S/C27H34FN3O6S/c1-3-18(2)25-27(34)29-21(17-32)6-4-5-15-37-22-11-7-19(8-12-22)16-24(26(33)30-25)31-38(35,36)23-13-9-20(28)10-14-23/h7-14,17-18,21,24-25,31H,3-6,15-16H2,1-2H3,(H,29,34)(H,30,33)/t18?,21-,24-,25-/m0/s1.
What are the key properties of N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide?
N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide has a molecular weight of 547.65 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 102363131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).