2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline

C14H21ClN2O3S — CID 81202020

IUPAC2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
SMILESCC(C)N1CCOC(CS(=O)(=O)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C14H21ClN2O3S/c1-10(2)17-5-6-20-11(8-17)9-21(18,19)12-3-4-14(16)13(15)7-12/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3
InChIKeyYFRFCZCFPAJBKD-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.81
Rot. Bonds4

About 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline

2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline (PubChem CID 81202020) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
PubChem CID81202020
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
SMILESCC(C)N1CCOC(CS(=O)(=O)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C14H21ClN2O3S/c1-10(2)17-5-6-20-11(8-17)9-21(18,19)12-3-4-14(16)13(15)7-12/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3
InChIKeyYFRFCZCFPAJBKD-UHFFFAOYSA-N
XLogP1.81
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline (CID 81202020) is 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline is CC(C)N1CCOC(CS(=O)(=O)c2ccc(N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline?
The InChIKey is YFRFCZCFPAJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-10(2)17-5-6-20-11(8-17)9-21(18,19)12-3-4-14(16)13(15)7-12/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3.
What are the key properties of 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline?
2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline has a molecular weight of 332.85 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81202020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).