1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide

C17H21ClN4O3S — CID 175827517

IUPAC1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide
SMILESCOC1(Cl)C=CC(CNS(=O)(=O)C(C)c2[nH]nc3c(N)cccc23)=CC1
InChIInChI=1S/C17H21ClN4O3S/c1-11(15-13-4-3-5-14(19)16(13)22-21-15)26(23,24)20-10-12-6-8-17(18,25-2)9-7-12/h3-8,11,20H,9-10,19H2,1-2H3,(H,21,22)
InChIKeyOUEIKJCSYGDZPV-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.59
Rot. Bonds6

About 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide

1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide (PubChem CID 175827517) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide
PubChem CID175827517
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide
SMILESCOC1(Cl)C=CC(CNS(=O)(=O)C(C)c2[nH]nc3c(N)cccc23)=CC1
InChIInChI=1S/C17H21ClN4O3S/c1-11(15-13-4-3-5-14(19)16(13)22-21-15)26(23,24)20-10-12-6-8-17(18,25-2)9-7-12/h3-8,11,20H,9-10,19H2,1-2H3,(H,21,22)
InChIKeyOUEIKJCSYGDZPV-UHFFFAOYSA-N
XLogP2.59
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide?
The IUPAC name of 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide (CID 175827517) is 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide.
What is the SMILES notation for 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide?
The canonical SMILES for 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide is COC1(Cl)C=CC(CNS(=O)(=O)C(C)c2[nH]nc3c(N)cccc23)=CC1.
What is the InChIKey of 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide?
The InChIKey is OUEIKJCSYGDZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-11(15-13-4-3-5-14(19)16(13)22-21-15)26(23,24)20-10-12-6-8-17(18,25-2)9-7-12/h3-8,11,20H,9-10,19H2,1-2H3,(H,21,22).
What are the key properties of 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide?
1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2H-indazol-3-yl)-N-[(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanesulfonamide is sourced from PubChem (CID 175827517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).