N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline

C21H25NO3S — CID 131963885

IUPACN-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline
SMILESO=S(=O)(c1cccc(NCc2ccccc2C2CC2)c1)C1CCOCC1
InChIInChI=1S/C21H25NO3S/c23-26(24,19-10-12-25-13-11-19)20-6-3-5-18(14-20)22-15-17-4-1-2-7-21(17)16-8-9-16/h1-7,14,16,19,22H,8-13,15H2
InChIKeyQIRUTNFHLHFDCN-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.13
Rot. Bonds6

About N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline

N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline (PubChem CID 131963885) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline
PubChem CID131963885
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline
SMILESO=S(=O)(c1cccc(NCc2ccccc2C2CC2)c1)C1CCOCC1
InChIInChI=1S/C21H25NO3S/c23-26(24,19-10-12-25-13-11-19)20-6-3-5-18(14-20)22-15-17-4-1-2-7-21(17)16-8-9-16/h1-7,14,16,19,22H,8-13,15H2
InChIKeyQIRUTNFHLHFDCN-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline?
The IUPAC name of N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline (CID 131963885) is N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline.
What is the SMILES notation for N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline?
The canonical SMILES for N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline is O=S(=O)(c1cccc(NCc2ccccc2C2CC2)c1)C1CCOCC1.
What is the InChIKey of N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline?
The InChIKey is QIRUTNFHLHFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-26(24,19-10-12-25-13-11-19)20-6-3-5-18(14-20)22-15-17-4-1-2-7-21(17)16-8-9-16/h1-7,14,16,19,22H,8-13,15H2.
What are the key properties of N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline?
N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline has a molecular weight of 371.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline is sourced from PubChem (CID 131963885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).