(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide

C21H31N3O3S — CID 29369119

IUPAC(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
SMILESCCN(CC)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C21H31N3O3S/c1-5-24(6-2)14-13-22-21(25)20(16(3)4)23-28(26,27)19-12-11-17-9-7-8-10-18(17)15-19/h7-12,15-16,20,23H,5-6,13-14H2,1-4H3,(H,22,25)/t20-/m0/s1
InChIKeySMFIDDPHQVCPAG-FQEVSTJZSA-N
MW405.56 g/mol
LogP2.60
Rot. Bonds10

About (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide

(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide (PubChem CID 29369119) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
PubChem CID29369119
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
SMILESCCN(CC)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C21H31N3O3S/c1-5-24(6-2)14-13-22-21(25)20(16(3)4)23-28(26,27)19-12-11-17-9-7-8-10-18(17)15-19/h7-12,15-16,20,23H,5-6,13-14H2,1-4H3,(H,22,25)/t20-/m0/s1
InChIKeySMFIDDPHQVCPAG-FQEVSTJZSA-N
XLogP2.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 43020352
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propylbutanamide
CID 18160933
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 24642191
(2S)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylbutanamide
CID 51618284
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylbutanamide
CID 24639028
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 41312555
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
N-[(2-fluorophenyl)methyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 43006861
N-(furan-2-ylmethyl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 18160117
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 25040862
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-(3-propan-2-ylphenyl)butanamide
CID 18226548

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide (CID 29369119) is (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide is CCN(CC)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
The InChIKey is SMFIDDPHQVCPAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-5-24(6-2)14-13-22-21(25)20(16(3)4)23-28(26,27)19-12-11-17-9-7-8-10-18(17)15-19/h7-12,15-16,20,23H,5-6,13-14H2,1-4H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide?
(2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide has a molecular weight of 405.56 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(diethylamino)ethyl]-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 29369119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).