3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide

C17H24N4O2S — CID 97099988

IUPAC3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCNc1ccnc(CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C17H24N4O2S/c1-4-19-15-8-9-20-16(11-15)12-21(3)13(2)14-6-5-7-17(10-14)24(18,22)23/h5-11,13H,4,12H2,1-3H3,(H,19,20)(H2,18,22,23)/t13-/m0/s1
InChIKeyUDEWIUKFXTTYLG-ZDUSSCGKSA-N
MW348.47 g/mol
LogP2.35
Rot. Bonds7

About 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide

3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 97099988) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID97099988
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCNc1ccnc(CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C17H24N4O2S/c1-4-19-15-8-9-20-16(11-15)12-21(3)13(2)14-6-5-7-17(10-14)24(18,22)23/h5-11,13H,4,12H2,1-3H3,(H,19,20)(H2,18,22,23)/t13-/m0/s1
InChIKeyUDEWIUKFXTTYLG-ZDUSSCGKSA-N
XLogP2.35
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide (CID 97099988) is 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide is CCNc1ccnc(CN(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is UDEWIUKFXTTYLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-4-19-15-8-9-20-16(11-15)12-21(3)13(2)14-6-5-7-17(10-14)24(18,22)23/h5-11,13H,4,12H2,1-3H3,(H,19,20)(H2,18,22,23)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide?
3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 348.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 97099988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).