N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H33N3O3S — CID 3325206

IUPACN-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCS(=O)(=O)N(CCC)CC(=O)N(Cc1ccccc1)Cc1cccn1C
InChIInChI=1S/C22H33N3O3S/c1-4-6-16-29(27,28)25(14-5-2)19-22(26)24(17-20-11-8-7-9-12-20)18-21-13-10-15-23(21)3/h7-13,15H,4-6,14,16-19H2,1-3H3
InChIKeyAXJXTXCELSBXKA-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.40
Rot. Bonds12

About N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3325206) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3325206
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC NameN-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCS(=O)(=O)N(CCC)CC(=O)N(Cc1ccccc1)Cc1cccn1C
InChIInChI=1S/C22H33N3O3S/c1-4-6-16-29(27,28)25(14-5-2)19-22(26)24(17-20-11-8-7-9-12-20)18-21-13-10-15-23(21)3/h7-13,15H,4-6,14,16-19H2,1-3H3
InChIKeyAXJXTXCELSBXKA-UHFFFAOYSA-N
XLogP3.40
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7216163
(E)-N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6255006
N-benzyl-2-[(4-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768059
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
N-[(1-methylpyrrol-2-yl)methyl]-2-phenylmethoxy-N-propylacetamide
CID 7237066
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]propanamide
CID 7296721
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 4042213
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 4011712
N-benzyl-2-[butyl-[(3-methylphenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3933042
N-benzyl-2-(butan-2-ylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767327
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3919355

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3325206) is N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCS(=O)(=O)N(CCC)CC(=O)N(Cc1ccccc1)Cc1cccn1C.
What is the InChIKey of N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is AXJXTXCELSBXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-4-6-16-29(27,28)25(14-5-2)19-22(26)24(17-20-11-8-7-9-12-20)18-21-13-10-15-23(21)3/h7-13,15H,4-6,14,16-19H2,1-3H3.
What are the key properties of N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 419.59 g/mol, XLogP of 3.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[butylsulfonyl(propyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3325206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).