3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride

C13H23ClFN3O4S2 — CID 120825450

IUPAC3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride
SMILESCNC(C)CNS(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1.Cl
InChIInChI=1S/C13H22FN3O4S2.ClH/c1-9(2)22(18,19)17-13-6-5-11(7-12(13)14)23(20,21)16-8-10(3)15-4;/h5-7,9-10,15-17H,8H2,1-4H3;1H
InChIKeyCHBCKYXNKKVVHY-UHFFFAOYSA-N
MW403.93 g/mol
LogP1.28
Rot. Bonds8

About 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride

3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride (PubChem CID 120825450) has the molecular formula C13H23ClFN3O4S2 and a molecular weight of 403.93 g/mol. Its IUPAC name is 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride
PubChem CID120825450
Molecular FormulaC13H23ClFN3O4S2
Molecular Weight403.93 g/mol
Exact Mass403.08
IUPAC Name3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride
SMILESCNC(C)CNS(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1.Cl
InChIInChI=1S/C13H22FN3O4S2.ClH/c1-9(2)22(18,19)17-13-6-5-11(7-12(13)14)23(20,21)16-8-10(3)15-4;/h5-7,9-10,15-17H,8H2,1-4H3;1H
InChIKeyCHBCKYXNKKVVHY-UHFFFAOYSA-N
XLogP1.28
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(ethylsulfonylamino)-3-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120825305
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 120664861
3-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824953
4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512475
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(propylsulfonylamino)benzenesulfonamide;hydrochloride
CID 120664769
4-(difluoromethoxy)-3-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120877054
3,4-dimethyl-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824457
(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide
CID 97246904
3,4-dimethoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824781
4-methyl-N-[2-(methylamino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 120825538
N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512552
2,4,6-trifluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825089

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride (CID 120825450) is 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride is CNC(C)CNS(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1.Cl.
What is the InChIKey of 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride?
The InChIKey is CHBCKYXNKKVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O4S2.ClH/c1-9(2)22(18,19)17-13-6-5-11(7-12(13)14)23(20,21)16-8-10(3)15-4;/h5-7,9-10,15-17H,8H2,1-4H3;1H.
What are the key properties of 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride?
3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120825450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).