[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate

C26H33ClN4O4S2 — CID 162781929

IUPAC[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate
SMILESCCC(N)C(=O)OCC(C)(C)c1cc(-c2csc(-c3ccc(NS(=O)(=O)NC(C)C)cc3Cl)c2)ccn1
InChIInChI=1S/C26H33ClN4O4S2/c1-6-22(28)25(32)35-15-26(4,5)24-12-17(9-10-29-24)18-11-23(36-14-18)20-8-7-19(13-21(20)27)31-37(33,34)30-16(2)3/h7-14,16,22,30-31H,6,15,28H2,1-5H3
InChIKeyMUDJMMRMDNGVOD-UHFFFAOYSA-N
MW565.16 g/mol
LogP5.34
Rot. Bonds11

About [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate

[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate (PubChem CID 162781929) has the molecular formula C26H33ClN4O4S2 and a molecular weight of 565.16 g/mol. Its IUPAC name is [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate.

Molecular Properties

Compound Name[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate
PubChem CID162781929
Molecular FormulaC26H33ClN4O4S2
Molecular Weight565.16 g/mol
Exact Mass564.16
IUPAC Name[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate
SMILESCCC(N)C(=O)OCC(C)(C)c1cc(-c2csc(-c3ccc(NS(=O)(=O)NC(C)C)cc3Cl)c2)ccn1
InChIInChI=1S/C26H33ClN4O4S2/c1-6-22(28)25(32)35-15-26(4,5)24-12-17(9-10-29-24)18-11-23(36-14-18)20-8-7-19(13-21(20)27)31-37(33,34)30-16(2)3/h7-14,16,22,30-31H,6,15,28H2,1-5H3
InChIKeyMUDJMMRMDNGVOD-UHFFFAOYSA-N
XLogP5.34
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.16
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
CID 162781923
N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666153
cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
CID 163919104
N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 155040725
N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666195
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol
CID 166695759
2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
CID 158320630
N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 134549644
2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
CID 158320628
2-chloro-N-(3-chloro-4-ethoxyphenyl)pyridine-4-sulfonamide
CID 61041107
methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 61046444

Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate?
The IUPAC name of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate (CID 162781929) is [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate.
What is the SMILES notation for [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate?
The canonical SMILES for [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate is CCC(N)C(=O)OCC(C)(C)c1cc(-c2csc(-c3ccc(NS(=O)(=O)NC(C)C)cc3Cl)c2)ccn1.
What is the InChIKey of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate?
The InChIKey is MUDJMMRMDNGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4S2/c1-6-22(28)25(32)35-15-26(4,5)24-12-17(9-10-29-24)18-11-23(36-14-18)20-8-7-19(13-21(20)27)31-37(33,34)30-16(2)3/h7-14,16,22,30-31H,6,15,28H2,1-5H3.
What are the key properties of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate?
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate has a molecular weight of 565.16 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate is sourced from PubChem (CID 162781929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).