N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O4S — CID 94623525

IUPACN-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1OC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N2O4S/c1-16-8-3-4-11-20(16)27-15-17(2)22-21(24)18-9-7-10-19(14-18)28(25,26)23-12-5-6-13-23/h3-4,7-11,14,17H,5-6,12-13,15H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyQTNSZDBBXINDEF-KRWDZBQOSA-N
MW402.52 g/mol
LogP2.98
Rot. Bonds7

About N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 94623525) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID94623525
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1OC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N2O4S/c1-16-8-3-4-11-20(16)27-15-17(2)22-21(24)18-9-7-10-19(14-18)28(25,26)23-12-5-6-13-23/h3-4,7-11,14,17H,5-6,12-13,15H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyQTNSZDBBXINDEF-KRWDZBQOSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 132665015
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817
3-(dimethylsulfamoyl)-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]benzamide
CID 94623465
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
4-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 132669528
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
3-chloro-N-[1-(2-methylphenoxy)propan-2-yl]benzamide
CID 50874611
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
N-[1-(furan-2-yl)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55614572
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682822
1-(4-fluorophenyl)sulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 100652699

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 94623525) is N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccccc1OC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QTNSZDBBXINDEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-8-3-4-11-20(16)27-15-17(2)22-21(24)18-9-7-10-19(14-18)28(25,26)23-12-5-6-13-23/h3-4,7-11,14,17H,5-6,12-13,15H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 94623525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).