N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide

C15H25N3O4S — CID 147174750

IUPACN-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
SMILESCC[C@H](N)CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC
InChIInChI=1S/C15H25N3O4S/c1-5-10(16)9-18-15(19)11-7-14(23(20,21)6-2)12(17-3)8-13(11)22-4/h7-8,10,17H,5-6,9,16H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyBYKLQDWKWRNMSP-JTQLQIEISA-N
MW343.45 g/mol
LogP1.00
Rot. Bonds8

About N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide

N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide (PubChem CID 147174750) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
PubChem CID147174750
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
SMILESCC[C@H](N)CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC
InChIInChI=1S/C15H25N3O4S/c1-5-10(16)9-18-15(19)11-7-14(23(20,21)6-2)12(17-3)8-13(11)22-4/h7-8,10,17H,5-6,9,16H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyBYKLQDWKWRNMSP-JTQLQIEISA-N
XLogP1.00
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
The IUPAC name of N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide (CID 147174750) is N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide.
What is the SMILES notation for N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
The canonical SMILES for N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide is CC[C@H](N)CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC.
What is the InChIKey of N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
The InChIKey is BYKLQDWKWRNMSP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-5-10(16)9-18-15(19)11-7-14(23(20,21)6-2)12(17-3)8-13(11)22-4/h7-8,10,17H,5-6,9,16H2,1-4H3,(H,18,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide has a molecular weight of 343.45 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-aminobutyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide is sourced from PubChem (CID 147174750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).