2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide

C17H27N5O3S — CID 92871354

IUPAC2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide
SMILESCCCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)nnn2[C@@H](C)CC
InChIInChI=1S/C17H27N5O3S/c1-5-7-10-18-17(23)12-21(4)26(24,25)14-8-9-16-15(11-14)19-20-22(16)13(3)6-2/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,18,23)/t13-/m0/s1
InChIKeyGRVJMLIOORCVHZ-ZDUSSCGKSA-N
MW381.50 g/mol
LogP1.94
Rot. Bonds9

About 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide

2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide (PubChem CID 92871354) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide.

Molecular Properties

Compound Name2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide
PubChem CID92871354
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide
SMILESCCCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)nnn2[C@@H](C)CC
InChIInChI=1S/C17H27N5O3S/c1-5-7-10-18-17(23)12-21(4)26(24,25)14-8-9-16-15(11-14)19-20-22(16)13(3)6-2/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,18,23)/t13-/m0/s1
InChIKeyGRVJMLIOORCVHZ-ZDUSSCGKSA-N
XLogP1.94
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide?
The IUPAC name of 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide (CID 92871354) is 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide.
What is the SMILES notation for 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide?
The canonical SMILES for 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide is CCCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)nnn2[C@@H](C)CC.
What is the InChIKey of 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide?
The InChIKey is GRVJMLIOORCVHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-5-7-10-18-17(23)12-21(4)26(24,25)14-8-9-16-15(11-14)19-20-22(16)13(3)6-2/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,18,23)/t13-/m0/s1.
What are the key properties of 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide?
2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide has a molecular weight of 381.50 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide is sourced from PubChem (CID 92871354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).