3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline

C14H21N3O3S — CID 61140630

IUPAC3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
SMILESCOc1ccc(N)cc1S(=O)(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H21N3O3S/c1-20-13-5-2-11(15)10-14(13)21(18,19)17-8-6-16(7-9-17)12-3-4-12/h2,5,10,12H,3-4,6-9,15H2,1H3
InChIKeyKRVPEZYWQFOYGE-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.75
Rot. Bonds4

About 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline

3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline (PubChem CID 61140630) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline.

Molecular Properties

Compound Name3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
PubChem CID61140630
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
SMILESCOc1ccc(N)cc1S(=O)(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H21N3O3S/c1-20-13-5-2-11(15)10-14(13)21(18,19)17-8-6-16(7-9-17)12-3-4-12/h2,5,10,12H,3-4,6-9,15H2,1H3
InChIKeyKRVPEZYWQFOYGE-UHFFFAOYSA-N
XLogP0.75
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
CID 89022729
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952
5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
CID 61139712
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
[(2S)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212367
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
CID 64575566
3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline
CID 156859799
4-methoxy-3-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83053094
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
The IUPAC name of 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline (CID 61140630) is 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline.
What is the SMILES notation for 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
The canonical SMILES for 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline is COc1ccc(N)cc1S(=O)(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
The InChIKey is KRVPEZYWQFOYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-20-13-5-2-11(15)10-14(13)21(18,19)17-8-6-16(7-9-17)12-3-4-12/h2,5,10,12H,3-4,6-9,15H2,1H3.
What are the key properties of 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline has a molecular weight of 311.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline is sourced from PubChem (CID 61140630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).