N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide

C20H23N3O4S — CID 171388864

IUPACN-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide
SMILESCO[C@H]1COCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc3cnn(C)c3c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-23-19-11-15(3-4-16(19)12-21-23)14-5-7-17(8-6-14)28(24,25)22-18-9-10-27-13-20(18)26-2/h3-8,11-12,18,20,22H,9-10,13H2,1-2H3/t18-,20-/m0/s1
InChIKeyDVSSPWAYUWBCMJ-ICSRJNTNSA-N
MW401.49 g/mol
LogP2.32
Rot. Bonds5

About N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide

N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide (PubChem CID 171388864) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide
PubChem CID171388864
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide
SMILESCO[C@H]1COCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc3cnn(C)c3c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-23-19-11-15(3-4-16(19)12-21-23)14-5-7-17(8-6-14)28(24,25)22-18-9-10-27-13-20(18)26-2/h3-8,11-12,18,20,22H,9-10,13H2,1-2H3/t18-,20-/m0/s1
InChIKeyDVSSPWAYUWBCMJ-ICSRJNTNSA-N
XLogP2.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide?
The IUPAC name of N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide (CID 171388864) is N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide is CO[C@H]1COCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc3cnn(C)c3c2)cc1.
What is the InChIKey of N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide?
The InChIKey is DVSSPWAYUWBCMJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-23-19-11-15(3-4-16(19)12-21-23)14-5-7-17(8-6-14)28(24,25)22-18-9-10-27-13-20(18)26-2/h3-8,11-12,18,20,22H,9-10,13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide?
N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methoxyoxan-4-yl]-4-(1-methylindazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 171388864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).