N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O4S — CID 100683262

IUPACN-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H28N2O4S/c1-4-20(18-9-12-21(28-3)16(2)15-18)23-22(25)17-7-10-19(11-8-17)29(26,27)24-13-5-6-14-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyRNCZMHYIOUUJHP-FQEVSTJZSA-N
MW416.54 g/mol
LogP3.67
Rot. Bonds7

About N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 100683262) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID100683262
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H28N2O4S/c1-4-20(18-9-12-21(28-3)16(2)15-18)23-22(25)17-7-10-19(11-8-17)29(26,27)24-13-5-6-14-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyRNCZMHYIOUUJHP-FQEVSTJZSA-N
XLogP3.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680617
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680604
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133184802
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
CID 100531608
N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100679907
N-[1-(4-methoxy-3-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133159976
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125057960
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 133162026
4-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133210902
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 100592644
4-iodo-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 100684625

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 100683262) is N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(OC)c(C)c1.
What is the InChIKey of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RNCZMHYIOUUJHP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-20(18-9-12-21(28-3)16(2)15-18)23-22(25)17-7-10-19(11-8-17)29(26,27)24-13-5-6-14-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100683262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).