N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine

C22H26ClN3O3S — CID 71457265

IUPACN-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-15-14-26(21-12-16(23)4-6-19(15)21)30(27,28)18-5-7-22(29-3)20(13-18)24-17-8-10-25(2)11-9-17/h4-7,12-14,17,24H,8-11H2,1-3H3
InChIKeyXWUNXVADVVTSDE-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.35
Rot. Bonds5

About N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine

N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71457265) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71457265
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC NameN-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-15-14-26(21-12-16(23)4-6-19(15)21)30(27,28)18-5-7-22(29-3)20(13-18)24-17-8-10-25(2)11-9-17/h4-7,12-14,17,24H,8-11H2,1-3H3
InChIKeyXWUNXVADVVTSDE-UHFFFAOYSA-N
XLogP4.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71457265) is N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is XWUNXVADVVTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-15-14-26(21-12-16(23)4-6-19(15)21)30(27,28)18-5-7-22(29-3)20(13-18)24-17-8-10-25(2)11-9-17/h4-7,12-14,17,24H,8-11H2,1-3H3.
What are the key properties of N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 447.99 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71457265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).