2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide

C23H31N5O5S — CID 138731109

IUPAC2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2ccnc(n2)CCCNC(=O)C1O
InChIInChI=1S/C23H31N5O5S/c1-15(2)13-19(28-34(32,33)17-7-4-3-5-8-17)22(30)27-18-14-16-10-12-24-20(26-16)9-6-11-25-23(31)21(18)29/h3-5,7-8,10,12,15,18-19,21,28-29H,6,9,11,13-14H2,1-2H3,(H,25,31)(H,27,30)
InChIKeyJJSOUQVFVDGERV-UHFFFAOYSA-N
MW489.60 g/mol
LogP0.32
Rot. Bonds7

About 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide

2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide (PubChem CID 138731109) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide
PubChem CID138731109
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2ccnc(n2)CCCNC(=O)C1O
InChIInChI=1S/C23H31N5O5S/c1-15(2)13-19(28-34(32,33)17-7-4-3-5-8-17)22(30)27-18-14-16-10-12-24-20(26-16)9-6-11-25-23(31)21(18)29/h3-5,7-8,10,12,15,18-19,21,28-29H,6,9,11,13-14H2,1-2H3,(H,25,31)(H,27,30)
InChIKeyJJSOUQVFVDGERV-UHFFFAOYSA-N
XLogP0.32
TPSA150.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-(benzenesulfonamido)-N-[(3S)-2-hydroxyoxan-3-yl]-4-methylpentanamide
CID 139726517
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
2-(benzenesulfonamido)-4-methyl-N-(2-oxooxolan-3-yl)pentanamide
CID 22444783
N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 158405748
N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 160991586
2-[(4-tert-butylphenyl)sulfonylamino]-N-[(3S)-2-hydroxyoxolan-3-yl]-4-methylpentanamide
CID 67698595
N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 149306185
N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide
CID 22444842
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
benzyl N-[1-[(6,7-dioxo-5,11,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731113
2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
CID 138730803
2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide
CID 138731105

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide (CID 138731109) is 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2ccnc(n2)CCCNC(=O)C1O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide?
The InChIKey is JJSOUQVFVDGERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-15(2)13-19(28-34(32,33)17-7-4-3-5-8-17)22(30)27-18-14-16-10-12-24-20(26-16)9-6-11-25-23(31)21(18)29/h3-5,7-8,10,12,15,18-19,21,28-29H,6,9,11,13-14H2,1-2H3,(H,25,31)(H,27,30).
What are the key properties of 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide?
2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide has a molecular weight of 489.60 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(7-hydroxy-6-oxo-5,13,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-8-yl)-4-methylpentanamide is sourced from PubChem (CID 138731109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).