N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

C21H23ClN4O2S2 — CID 11605061

IUPACN-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIInChI=1S/C21H23ClN4O2S2/c1-14-12-26(13-15(2)24-14)16-6-7-17(22)19(11-16)25-30(27,28)21-9-8-20(29-21)18-5-3-4-10-23-18/h3-11,14-15,24-25H,12-13H2,1-2H3/t14-,15+
InChIKeyYHAWWGXBDFCGFT-GASCZTMLSA-N
MW463.03 g/mol
LogP4.45
Rot. Bonds5

About N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 11605061) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID11605061
Molecular FormulaC21H23ClN4O2S2
Molecular Weight463.03 g/mol
Exact Mass462.10
IUPAC NameN-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1
InChIInChI=1S/C21H23ClN4O2S2/c1-14-12-26(13-15(2)24-14)16-6-7-17(22)19(11-16)25-30(27,28)21-9-8-20(29-21)18-5-3-4-10-23-18/h3-11,14-15,24-25H,12-13H2,1-2H3/t14-,15+
InChIKeyYHAWWGXBDFCGFT-GASCZTMLSA-N
XLogP4.45
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 11605061) is N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is C[C@@H]1CN(c2ccc(Cl)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)N1.
What is the InChIKey of N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is YHAWWGXBDFCGFT-GASCZTMLSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/c1-14-12-26(13-15(2)24-14)16-6-7-17(22)19(11-16)25-30(27,28)21-9-8-20(29-21)18-5-3-4-10-23-18/h3-11,14-15,24-25H,12-13H2,1-2H3/t14-,15+.
What are the key properties of N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 463.03 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 11605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).