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

C27H35ClN4O4S2 — CID 162781923

IUPAC[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)NS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(C(C)(C)COC(=O)[C@H](N)C(C)C)c3)cs2)c(Cl)c1
InChIInChI=1S/C27H35ClN4O4S2/c1-16(2)25(29)26(33)36-15-27(5,6)24-12-18(9-10-30-24)19-11-23(37-14-19)21-8-7-20(13-22(21)28)32-38(34,35)31-17(3)4/h7-14,16-17,25,31-32H,15,29H2,1-6H3/t25-/m1/s1
InChIKeyKLYHFDZXZKPLLI-RUZDIDTESA-N
MW579.19 g/mol
LogP5.59
Rot. Bonds11

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

[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 162781923) has the molecular formula C27H35ClN4O4S2 and a molecular weight of 579.19 g/mol. Its IUPAC name is [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
PubChem CID162781923
Molecular FormulaC27H35ClN4O4S2
Molecular Weight579.19 g/mol
Exact Mass578.18
IUPAC Name[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)NS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(C(C)(C)COC(=O)[C@H](N)C(C)C)c3)cs2)c(Cl)c1
InChIInChI=1S/C27H35ClN4O4S2/c1-16(2)25(29)26(33)36-15-27(5,6)24-12-18(9-10-30-24)19-11-23(37-14-19)21-8-7-20(13-22(21)28)32-38(34,35)31-17(3)4/h7-14,16-17,25,31-32H,15,29H2,1-6H3/t25-/m1/s1
InChIKeyKLYHFDZXZKPLLI-RUZDIDTESA-N
XLogP5.59
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.19
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate (CID 162781923) is [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate is CC(C)NS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(C(C)(C)COC(=O)[C@H](N)C(C)C)c3)cs2)c(Cl)c1.
What is the InChIKey of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is KLYHFDZXZKPLLI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35ClN4O4S2/c1-16(2)25(29)26(33)36-15-27(5,6)24-12-18(9-10-30-24)19-11-23(37-14-19)21-8-7-20(13-22(21)28)32-38(34,35)31-17(3)4/h7-14,16-17,25,31-32H,15,29H2,1-6H3/t25-/m1/s1.
What are the key properties of [2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate?
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 579.19 g/mol, XLogP of 5.59, 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] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 162781923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).