tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate

C26H27ClFN3O5S2 — CID 58054417

IUPACtert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H27ClFN3O5S2/c1-26(2,3)36-25(32)29-13-16-6-5-7-17(12-16)14-31-20-9-8-18(28)24(35-4)23(20)19(30-31)15-38(33,34)22-11-10-21(27)37-22/h5-12H,13-15H2,1-4H3,(H,29,32)
InChIKeyMYVPFZDOMKQVLU-UHFFFAOYSA-N
MW580.10 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 58054417) has the molecular formula C26H27ClFN3O5S2 and a molecular weight of 580.10 g/mol. Its IUPAC name is tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID58054417
Molecular FormulaC26H27ClFN3O5S2
Molecular Weight580.10 g/mol
Exact Mass579.11
IUPAC Nametert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H27ClFN3O5S2/c1-26(2,3)36-25(32)29-13-16-6-5-7-17(12-16)14-31-20-9-8-18(28)24(35-4)23(20)19(30-31)15-38(33,34)22-11-10-21(27)37-22/h5-12H,13-15H2,1-4H3,(H,29,32)
InChIKeyMYVPFZDOMKQVLU-UHFFFAOYSA-N
XLogP5.95
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-((3-((3-(((5-chloro-2-thienyl)sulfonyl)amino)-4-(methyloxy)-1H-indazol-1-yl)methyl)phenyl)methyl)-2-hydroxy-2-methylpropanamide
CID 46861584
N-[(4-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]acetamide
CID 58054491
5-chloro-N-[4-methoxy-1-[(2-methoxyphenyl)methyl]indazol-3-yl]thiophene-2-sulfonamide
CID 59455973
N-[1-{[3-(aminomethyl)phenyl]methyl}-4-(methyloxy)-1H-indazol-3-yl]-5-chloro-2-thiophenesulfonamide
CID 59455974
(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)propanamide
CID 59455988
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59455990
5-Chloro-N-(4-(methyloxy)-1-{[3-(methyloxy)phenyl]methyl}-1H-indazol-3-yl)-2-thiophenesulfonamide
CID 59455992
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide
CID 59456010
N1-[(3-{(3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]-2-methylalaninamide
CID 59456014
N-[(3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-5-fluoro-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]acetamide
CID 59456019
N-[(3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-5-fluoro-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 59456026
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-hydroxyacetamide
CID 59456051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate (CID 58054417) is tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate is COc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is MYVPFZDOMKQVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5S2/c1-26(2,3)36-25(32)29-13-16-6-5-7-17(12-16)14-31-20-9-8-18(28)24(35-4)23(20)19(30-31)15-38(33,34)22-11-10-21(27)37-22/h5-12H,13-15H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 580.10 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58054417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).