N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide

C22H25ClN2O3S — CID 30560884

IUPACN-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H25ClN2O3S/c1-3-4-13-24(2)22(26)15-25-14-21(19-7-5-6-8-20(19)25)29(27,28)16-17-9-11-18(23)12-10-17/h5-12,14H,3-4,13,15-16H2,1-2H3
InChIKeyBARFEIZFQIBKLY-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.53
Rot. Bonds8

About N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide

N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide (PubChem CID 30560884) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
PubChem CID30560884
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H25ClN2O3S/c1-3-4-13-24(2)22(26)15-25-14-21(19-7-5-6-8-20(19)25)29(27,28)16-17-9-11-18(23)12-10-17/h5-12,14H,3-4,13,15-16H2,1-2H3
InChIKeyBARFEIZFQIBKLY-UHFFFAOYSA-N
XLogP4.53
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
CID 30558551
N-[(4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 70169296
N-butyl-N-methyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935507
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
2-[3-[(3,4-dichlorophenyl)methylsulfonyl]indol-1-yl]-N,N-diethylacetamide
CID 16834478
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43958458
2-(3-benzylsulfonylindol-1-yl)-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 54589374
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559422
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-ethyl-N-phenylacetamide
CID 20911211
N-(4-anilinophenyl)-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958485
N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 16834477
2-[[2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzamide
CID 30561207

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide (CID 30560884) is N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide is CCCCN(C)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide?
The InChIKey is BARFEIZFQIBKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-3-4-13-24(2)22(26)15-25-14-21(19-7-5-6-8-20(19)25)29(27,28)16-17-9-11-18(23)12-10-17/h5-12,14H,3-4,13,15-16H2,1-2H3.
What are the key properties of N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide?
N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide has a molecular weight of 432.97 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 30560884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).