2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid

C15H17NO4S — CID 114533581

IUPAC2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C15H17NO4S/c1-3-13(15(17)18)16(2)21(19,20)14-10-6-8-11-7-4-5-9-12(11)14/h4-10,13H,3H2,1-2H3,(H,17,18)
InChIKeyIHSPDGXCIDWZQN-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.32
Rot. Bonds5

About 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid

2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid (PubChem CID 114533581) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
PubChem CID114533581
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C15H17NO4S/c1-3-13(15(17)18)16(2)21(19,20)14-10-6-8-11-7-4-5-9-12(11)14/h4-10,13H,3H2,1-2H3,(H,17,18)
InChIKeyIHSPDGXCIDWZQN-UHFFFAOYSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-propan-2-ylnaphthalene-1-sulfonamide
CID 21131549
N-(2-hydroxypropyl)-N-methylnaphthalene-1-sulfonamide
CID 115902788
N-methyl-N-(4-methylpentan-2-yl)naphthalene-1-sulfonamide
CID 114795824
N-propan-2-ylnaphthalene-1-sulfonohydrazide
CID 141255188
N,N-dimethyl-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 115684021
4-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 115776536
2-[naphthalen-1-ylsulfonyl(propyl)amino]acetic acid
CID 114533570
(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide
CID 115684041
N-ethyl-N-[(1S)-1-phenylethyl]naphthalene-1-sulfonamide
CID 134821387
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid?
The IUPAC name of 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid (CID 114533581) is 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid is CCC(C(=O)O)N(C)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid?
The InChIKey is IHSPDGXCIDWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-3-13(15(17)18)16(2)21(19,20)14-10-6-8-11-7-4-5-9-12(11)14/h4-10,13H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid?
2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid has a molecular weight of 307.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 114533581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).