N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate

C51H47Cl3N10O7S2 — CID 159674746

IUPACN-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate
SMILESCC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.CCOC(=O)Cl.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN5O3S.C23H20ClN5O2S.C3H5ClO2/c1-17(32)30-12-10-18(11-13-30)20-14-24-25(27-16-28-31(24)15-20)19-2-6-22(7-3-19)29-35(33,34)23-8-4-21(26)5-9-23;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16;1-2-6-3(4)5/h2-10,14-16,29H,11-13H2,1H3;1-9,13-15,25,28H,10-12H2;2H2,1H3
InChIKeyMULNAAMWPDOJNB-UHFFFAOYSA-N
MW1082.49 g/mol
LogP10.10
Rot. Bonds11

About N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate

N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate (PubChem CID 159674746) has the molecular formula C51H47Cl3N10O7S2 and a molecular weight of 1082.49 g/mol. Its IUPAC name is N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate.

Molecular Properties

Compound NameN-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate
PubChem CID159674746
Molecular FormulaC51H47Cl3N10O7S2
Molecular Weight1082.49 g/mol
Exact Mass1080.21
IUPAC NameN-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate
SMILESCC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.CCOC(=O)Cl.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN5O3S.C23H20ClN5O2S.C3H5ClO2/c1-17(32)30-12-10-18(11-13-30)20-14-24-25(27-16-28-31(24)15-20)19-2-6-22(7-3-19)29-35(33,34)23-8-4-21(26)5-9-23;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16;1-2-6-3(4)5/h2-10,14-16,29H,11-13H2,1H3;1-9,13-15,25,28H,10-12H2;2H2,1H3
InChIKeyMULNAAMWPDOJNB-UHFFFAOYSA-N
XLogP10.10
TPSA211.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.49
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate?
The IUPAC name of N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate (CID 159674746) is N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate.
What is the SMILES notation for N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate?
The canonical SMILES for N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate is CC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.CCOC(=O)Cl.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate?
The InChIKey is MULNAAMWPDOJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S.C23H20ClN5O2S.C3H5ClO2/c1-17(32)30-12-10-18(11-13-30)20-14-24-25(27-16-28-31(24)15-20)19-2-6-22(7-3-19)29-35(33,34)23-8-4-21(26)5-9-23;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16;1-2-6-3(4)5/h2-10,14-16,29H,11-13H2,1H3;1-9,13-15,25,28H,10-12H2;2H2,1H3.
What are the key properties of N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate?
N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate has a molecular weight of 1082.49 g/mol, XLogP of 10.10, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate is sourced from PubChem (CID 159674746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).