2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide

C25H28N6O4S2 — CID 45382030

IUPAC2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H28N6O4S2/c1-25(2,3)26-24(33)23(17-13-14-36-16-17)31(19-11-9-18(10-12-19)28-37(4,34)35)22(32)15-30-21-8-6-5-7-20(21)27-29-30/h5-14,16,23,28H,15H2,1-4H3,(H,26,33)
InChIKeyRUIUNGOEDRWCHE-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.55
Rot. Bonds8

About 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide

2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide (PubChem CID 45382030) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide
PubChem CID45382030
Molecular FormulaC25H28N6O4S2
Molecular Weight540.67 g/mol
Exact Mass540.16
IUPAC Name2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H28N6O4S2/c1-25(2,3)26-24(33)23(17-13-14-36-16-17)31(19-11-9-18(10-12-19)28-37(4,34)35)22(32)15-30-21-8-6-5-7-20(21)27-29-30/h5-14,16,23,28H,15H2,1-4H3,(H,26,33)
InChIKeyRUIUNGOEDRWCHE-UHFFFAOYSA-N
XLogP3.55
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ML300
CID 46861530
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}benzamide
CID 46861528
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}thiophene-2-Carboxamide
CID 46861527
ML300-based SC inhibitor 10
CID 156027211
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
CID 46861522
2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
CID 166629211
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-acetamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382022
acs.jmedchem.1c00409_ST.454
CID 45382031
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide
CID 45382032
acs.jmedchem.1c00409_ST.621
CID 46861521
N-(4-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl)acetamido)phenyl)cyclobutanecarboxamide
CID 46861523
N-(4-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamido)phenyl)pivalamide
CID 46861529

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide?
The IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide (CID 45382030) is 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide.
What is the SMILES notation for 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide?
The canonical SMILES for 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide?
The InChIKey is RUIUNGOEDRWCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-25(2,3)26-24(33)23(17-13-14-36-16-17)31(19-11-9-18(10-12-19)28-37(4,34)35)22(32)15-30-21-8-6-5-7-20(21)27-29-30/h5-14,16,23,28H,15H2,1-4H3,(H,26,33).
What are the key properties of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide?
2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide has a molecular weight of 540.67 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(methanesulfonamido)anilino]-N-tert-butyl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 45382030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).