N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide

C22H23ClN4O3S2 — CID 59456043

IUPACN-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide
SMILESCC(C)(O)c1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-22(2,28)16-7-4-8-17-20(16)21(26-32(29,30)19-10-9-18(23)31-19)25-27(17)13-15-6-3-5-14(11-15)12-24/h3-11,28H,12-13,24H2,1-2H3,(H,25,26)
InChIKeyAVSVUSFUGADGIE-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.29
Rot. Bonds7

About N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide

N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide (PubChem CID 59456043) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide
PubChem CID59456043
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC NameN-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide
SMILESCC(C)(O)c1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-22(2,28)16-7-4-8-17-20(16)21(26-32(29,30)19-10-9-18(23)31-19)25-27(17)13-15-6-3-5-14(11-15)12-24/h3-11,28H,12-13,24H2,1-2H3,(H,25,26)
InChIKeyAVSVUSFUGADGIE-UHFFFAOYSA-N
XLogP4.29
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide
CID 90874271
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456023
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456021
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-ethylindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide
CID 70852901
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
CID 59456032
[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid
CID 66619861
N-[1-[[3-[3-(1-aminocyclopropyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 58054381
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide
CID 71238003

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide (CID 59456043) is N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide is CC(C)(O)c1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1.
What is the InChIKey of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is AVSVUSFUGADGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-22(2,28)16-7-4-8-17-20(16)21(26-32(29,30)19-10-9-18(23)31-19)25-27(17)13-15-6-3-5-14(11-15)12-24/h3-11,28H,12-13,24H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide?
N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide has a molecular weight of 491.04 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 59456043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).