N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O4S — CID 9262400

IUPACN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-6-11-20(27-3)19(14-15)16(2)22-21(24)17-7-9-18(10-8-17)28(25,26)23-12-4-5-13-23/h6-11,14,16H,4-5,12-13H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyIDASJGFGMJAKJH-INIZCTEOSA-N
MW402.52 g/mol
LogP3.28
Rot. Bonds6

About N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9262400) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9262400
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-6-11-20(27-3)19(14-15)16(2)22-21(24)17-7-9-18(10-8-17)28(25,26)23-12-4-5-13-23/h6-11,14,16H,4-5,12-13H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyIDASJGFGMJAKJH-INIZCTEOSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51727990
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
4-(methanesulfonamido)-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 47018462
4-(methanesulfonamido)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 42120084
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 98449460
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9262400) is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C)cc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IDASJGFGMJAKJH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-6-11-20(27-3)19(14-15)16(2)22-21(24)17-7-9-18(10-8-17)28(25,26)23-12-4-5-13-23/h6-11,14,16H,4-5,12-13H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9262400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).