N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

C22H26N6O4S2 — CID 3186739

IUPACN-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)c1
InChIInChI=1S/C22H26N6O4S2/c1-4-19(29)23-17-7-6-8-18(13-17)24-20(30)14-33-22-26-25-21(28(22)5-2)15-9-11-16(12-10-15)27-34(3,31)32/h6-13,27H,4-5,14H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyOSDNAPNFSHNQAU-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.42
Rot. Bonds10

About N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 3186739) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID3186739
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC NameN-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)c1
InChIInChI=1S/C22H26N6O4S2/c1-4-19(29)23-17-7-6-8-18(13-17)24-20(30)14-33-22-26-25-21(28(22)5-2)15-9-11-16(12-10-15)27-34(3,31)32/h6-13,27H,4-5,14H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyOSDNAPNFSHNQAU-UHFFFAOYSA-N
XLogP3.42
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (CID 3186739) is N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)c1.
What is the InChIKey of N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is OSDNAPNFSHNQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-4-19(29)23-17-7-6-8-18(13-17)24-20(30)14-33-22-26-25-21(28(22)5-2)15-9-11-16(12-10-15)27-34(3,31)32/h6-13,27H,4-5,14H2,1-3H3,(H,23,29)(H,24,30).
What are the key properties of N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 502.62 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 3186739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).