2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline

C17H29N3O3S — CID 66650024

IUPAC2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)[C@@H](C(C)C)C2)ccc1N
InChIInChI=1S/C17H29N3O3S/c1-13(2)16-12-20(8-7-19(16)9-10-24(4,21)22)14-5-6-15(18)17(11-14)23-3/h5-6,11,13,16H,7-10,12,18H2,1-4H3/t16-/m1/s1
InChIKeyJVNXKSMJMPHIMA-MRXNPFEDSA-N
MW355.50 g/mol
LogP1.47
Rot. Bonds6

About 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline

2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline (PubChem CID 66650024) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
PubChem CID66650024
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
SMILESCOc1cc(N2CCN(CCS(C)(=O)=O)[C@@H](C(C)C)C2)ccc1N
InChIInChI=1S/C17H29N3O3S/c1-13(2)16-12-20(8-7-19(16)9-10-24(4,21)22)14-5-6-15(18)17(11-14)23-3/h5-6,11,13,16H,7-10,12,18H2,1-4H3/t16-/m1/s1
InChIKeyJVNXKSMJMPHIMA-MRXNPFEDSA-N
XLogP1.47
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline?
The IUPAC name of 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline (CID 66650024) is 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline?
The canonical SMILES for 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline is COc1cc(N2CCN(CCS(C)(=O)=O)[C@@H](C(C)C)C2)ccc1N.
What is the InChIKey of 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline?
The InChIKey is JVNXKSMJMPHIMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-13(2)16-12-20(8-7-19(16)9-10-24(4,21)22)14-5-6-15(18)17(11-14)23-3/h5-6,11,13,16H,7-10,12,18H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline?
2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline has a molecular weight of 355.50 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline is sourced from PubChem (CID 66650024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).