N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide

C18H23FN2O5S — CID 149043347

IUPACN-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)CC1CCCNC(=O)C1=O
InChIInChI=1S/C18H23FN2O5S/c1-11(2)16(21-27(25,26)14-7-5-13(19)6-8-14)15(22)10-12-4-3-9-20-18(24)17(12)23/h5-8,11-12,16,21H,3-4,9-10H2,1-2H3,(H,20,24)/t12?,16-/m0/s1
InChIKeyQIAIVSLVQDUQDP-INSVYWFGSA-N
MW398.46 g/mol
LogP1.18
Rot. Bonds7

About N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide

N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 149043347) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID149043347
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC NameN-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)CC1CCCNC(=O)C1=O
InChIInChI=1S/C18H23FN2O5S/c1-11(2)16(21-27(25,26)14-7-5-13(19)6-8-14)15(22)10-12-4-3-9-20-18(24)17(12)23/h5-8,11-12,16,21H,3-4,9-10H2,1-2H3,(H,20,24)/t12?,16-/m0/s1
InChIKeyQIAIVSLVQDUQDP-INSVYWFGSA-N
XLogP1.18
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5,6-dioxo-13-thia-4,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-7-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 158437720
N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 147333812
N-[1-(6,7-dioxo-14-oxa-5,13-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 160974917
N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 157049395
N-[1-(5,6-dioxo-13-oxa-4,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-7-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 152842821
N-[1-(3,4-dioxooxazepan-5-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 148587281
N-[1-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 148903420
N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 160755572
N-[1-(4,5-dioxo-13-thia-6,14-diazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 149341544
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 148738666
N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 149343510

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide (CID 149043347) is N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)CC1CCCNC(=O)C1=O.
What is the InChIKey of N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is QIAIVSLVQDUQDP-INSVYWFGSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-11(2)16(21-27(25,26)14-7-5-13(19)6-8-14)15(22)10-12-4-3-9-20-18(24)17(12)23/h5-8,11-12,16,21H,3-4,9-10H2,1-2H3,(H,20,24)/t12?,16-/m0/s1.
What are the key properties of N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide?
N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 398.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 149043347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).