N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide

C18H27FN4O2S — CID 71853869

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
SMILESCc1cnn(-c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2F)c1
InChIInChI=1S/C18H27FN4O2S/c1-13(2)22(14(3)4)9-8-21-26(24,25)16-6-7-18(17(19)10-16)23-12-15(5)11-20-23/h6-7,10-14,21H,8-9H2,1-5H3
InChIKeyJNEXGEAFFDEAQW-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.72
Rot. Bonds8

About N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide

N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide (PubChem CID 71853869) has the molecular formula C18H27FN4O2S and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
PubChem CID71853869
Molecular FormulaC18H27FN4O2S
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
SMILESCc1cnn(-c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2F)c1
InChIInChI=1S/C18H27FN4O2S/c1-13(2)22(14(3)4)9-8-21-26(24,25)16-6-7-18(17(19)10-16)23-12-15(5)11-20-23/h6-7,10-14,21H,8-9H2,1-5H3
InChIKeyJNEXGEAFFDEAQW-UHFFFAOYSA-N
XLogP2.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide (CID 71853869) is N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide is Cc1cnn(-c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2F)c1.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide?
The InChIKey is JNEXGEAFFDEAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2S/c1-13(2)22(14(3)4)9-8-21-26(24,25)16-6-7-18(17(19)10-16)23-12-15(5)11-20-23/h6-7,10-14,21H,8-9H2,1-5H3.
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide?
N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 71853869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).