N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide

C12H21N5O4S — CID 90455563

IUPACN-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C12H21N5O4S/c1-2-13-11(18)7-4-8-22(20,21)17-12(19)6-3-5-10-14-9-15-16-10/h9H,2-8H2,1H3,(H,13,18)(H,17,19)(H,14,15,16)
InChIKeyLUTGGMANDTXWLL-UHFFFAOYSA-N
MW331.40 g/mol
LogP-0.51
Rot. Bonds10

About N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide

N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 90455563) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID90455563
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC NameN-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C12H21N5O4S/c1-2-13-11(18)7-4-8-22(20,21)17-12(19)6-3-5-10-14-9-15-16-10/h9H,2-8H2,1H3,(H,13,18)(H,17,19)(H,14,15,16)
InChIKeyLUTGGMANDTXWLL-UHFFFAOYSA-N
XLogP-0.51
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide (CID 90455563) is N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide is CCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1ncn[nH]1.
What is the InChIKey of N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is LUTGGMANDTXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-2-13-11(18)7-4-8-22(20,21)17-12(19)6-3-5-10-14-9-15-16-10/h9H,2-8H2,1H3,(H,13,18)(H,17,19)(H,14,15,16).
What are the key properties of N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide?
N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 331.40 g/mol, XLogP of -0.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylamino)-4-oxobutyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 90455563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).