N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide

C22H29N3O5S — CID 30634002

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1
InChIInChI=1S/C22H29N3O5S/c1-16-4-6-20(28-3)22(12-16)31(26,27)23-14-18(25-10-8-24(2)9-11-25)17-5-7-19-21(13-17)30-15-29-19/h4-7,12-13,18,23H,8-11,14-15H2,1-3H3/t18-/m1/s1
InChIKeyZUFKHLQQGVXOJJ-GOSISDBHSA-N
MW447.56 g/mol
LogP2.00
Rot. Bonds7

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 30634002) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID30634002
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1
InChIInChI=1S/C22H29N3O5S/c1-16-4-6-20(28-3)22(12-16)31(26,27)23-14-18(25-10-8-24(2)9-11-25)17-5-7-19-21(13-17)30-15-29-19/h4-7,12-13,18,23H,8-11,14-15H2,1-3H3/t18-/m1/s1
InChIKeyZUFKHLQQGVXOJJ-GOSISDBHSA-N
XLogP2.00
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110287478
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 30673567
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828642
2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578331
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 30673568
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 16810191
5-fluoro-2-methoxy-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30835930
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 30633120
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 9125340
2-methoxy-4,5-dimethyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 22694281

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide (CID 30634002) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is ZUFKHLQQGVXOJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16-4-6-20(28-3)22(12-16)31(26,27)23-14-18(25-10-8-24(2)9-11-25)17-5-7-19-21(13-17)30-15-29-19/h4-7,12-13,18,23H,8-11,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 30634002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).