4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide

C14H22ClFN2O2S — CID 81450479

IUPAC4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)N(C)C(C)C)cc(F)c1Cl
InChIInChI=1S/C14H22ClFN2O2S/c1-9(2)17-8-11-6-12(7-13(16)14(11)15)21(19,20)18(5)10(3)4/h6-7,9-10,17H,8H2,1-5H3
InChIKeyPWRSUWMMMODDIX-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.01
Rot. Bonds6

About 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide

4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 81450479) has the molecular formula C14H22ClFN2O2S and a molecular weight of 336.86 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID81450479
Molecular FormulaC14H22ClFN2O2S
Molecular Weight336.86 g/mol
Exact Mass336.11
IUPAC Name4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)N(C)C(C)C)cc(F)c1Cl
InChIInChI=1S/C14H22ClFN2O2S/c1-9(2)17-8-11-6-12(7-13(16)14(11)15)21(19,20)18(5)10(3)4/h6-7,9-10,17H,8H2,1-5H3
InChIKeyPWRSUWMMMODDIX-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 81450479) is 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)NCc1cc(S(=O)(=O)N(C)C(C)C)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is PWRSUWMMMODDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2O2S/c1-9(2)17-8-11-6-12(7-13(16)14(11)15)21(19,20)18(5)10(3)4/h6-7,9-10,17H,8H2,1-5H3.
What are the key properties of 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 336.86 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 81450479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).