N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide

C24H20Cl2N4O5S4 — CID 90874271

IUPACN-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide
SMILESNCc1cccc(Cn2nc(NS(=O)(=O)c3sc(Cl)cc3S(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1
InChIInChI=1S/C24H20Cl2N4O5S4/c25-19-7-8-21(36-19)38(32,33)18-10-20(26)37-24(18)39(34,35)29-23-22-16(13-31)5-2-6-17(22)30(28-23)12-15-4-1-3-14(9-15)11-27/h1-10,31H,11-13,27H2,(H,28,29)
InChIKeyUDVQJHVMWKDGJP-UHFFFAOYSA-N
MW643.62 g/mol
LogP5.10
Rot. Bonds9

About N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide

N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide (PubChem CID 90874271) has the molecular formula C24H20Cl2N4O5S4 and a molecular weight of 643.62 g/mol. Its IUPAC name is N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide
PubChem CID90874271
Molecular FormulaC24H20Cl2N4O5S4
Molecular Weight643.62 g/mol
Exact Mass641.97
IUPAC NameN-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide
SMILESNCc1cccc(Cn2nc(NS(=O)(=O)c3sc(Cl)cc3S(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1
InChIInChI=1S/C24H20Cl2N4O5S4/c25-19-7-8-21(36-19)38(32,33)18-10-20(26)37-24(18)39(34,35)29-23-22-16(13-31)5-2-6-17(22)30(28-23)12-15-4-1-3-14(9-15)11-27/h1-10,31H,11-13,27H2,(H,28,29)
InChIKeyUDVQJHVMWKDGJP-UHFFFAOYSA-N
XLogP5.10
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)indazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 59456043
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-ethylindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide
CID 70852901
N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456023
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456021
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
CID 59456032
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide
CID 91175512
(2S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)propanamide
CID 59456106
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid
CID 66619861
(2S)-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-methylpentanamide
CID 71238003
ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
CID 56847221

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide?
The IUPAC name of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide (CID 90874271) is N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide?
The canonical SMILES for N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide is NCc1cccc(Cn2nc(NS(=O)(=O)c3sc(Cl)cc3S(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1.
What is the InChIKey of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide?
The InChIKey is UDVQJHVMWKDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O5S4/c25-19-7-8-21(36-19)38(32,33)18-10-20(26)37-24(18)39(34,35)29-23-22-16(13-31)5-2-6-17(22)30(28-23)12-15-4-1-3-14(9-15)11-27/h1-10,31H,11-13,27H2,(H,28,29).
What are the key properties of N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide?
N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide has a molecular weight of 643.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(aminomethyl)phenyl]methyl]-4-(hydroxymethyl)indazol-3-yl]-5-chloro-3-(5-chlorothiophen-2-yl)sulfonylthiophene-2-sulfonamide is sourced from PubChem (CID 90874271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).